Success!

Failed to copy.

1-Pyrrolidinecarboxamide, N-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-
74858-71-2 | DTXSID90225826

Searched by CAS-RN: Found 1 result for '74858-71-2'.

Image not found
Intrinsic Properties

Molecular Formula: C21H21FN4O2

Average Mass: 380.423 g/mol

Monoisotopic Mass: 380.164854 g/mol

Structural Identifiers

IUPAC Name: N-[5-(2-Fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]pyrrolidine-1-carboxamide

SMILES: CN1C2=C(C=C(NC(=O)N3CCCC3)C=C2)C(=NCC1=O)C1=CC=CC=C1F

InChI String: InChI=1S/C21H21FN4O2/c1-25-18-9-8-14(24-21(28)26-10-4-5-11-26)12-16(18)20(23-13-19(25)27)15-6-2-3-7-17(15)22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,24,28)

InChIKey: XJKXIYHHYJLJGD-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID90225826 (accessed May 25, 2018), 1-Pyrrolidinecarboxamide, N-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.35 (5)

-

1.21

-

5.71e-01 to 2.16

-

Water Solubility

-

7.41e-05 (4)

-

2.88e-05

-

1.23e-05 to 2.27e-04

mol/L

Density

-

1.33 (2)

-

1.33

-

1.32 to 1.34

g/cm^3

Flash Point

-

332 (2)

-

332

-

312 to 352

°C

Melting Point

-

207 (4)

-

206

-

170 to 246

°C

Boiling Point

-

465 (5)

-

456

-

309 to 658

°C

Surface Tension

-

50.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.05e-08 (4)

-

1.23e-11

-

4.00e-17 to 4.21e-08

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

7.27e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

105 (1)

- - - -

cm^3

Molar Volume

-

284 (1)

- - - -

cm^3

Polarizability

-

41.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.35 (5)

1.21

5.71e-01 to 2.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.96

Not Available

Not Available

NICEATM

8.42e-01

Not Available

Available

ACD/Labs Consensus

2.16

Not Available

Not Available

ACD/Labs

1.21

Not Available

Not Available

OPERA

5.71e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.41e-05 (4)

2.88e-05

1.23e-05 to 2.27e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.27e-04 mol/L

Not Available

Not Available

NICEATM

2.32e-05 mol/L

Not Available

Available

OPERA

1.23e-05 mol/L

OPERA Model Report

Available

TEST

3.44e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.32 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

332 (2)

332

312 to 352

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

352 °C

Not Available

Not Available

TEST

312 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

207 (4)

206

170 to 246

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

246 °C

Not Available

Not Available

NICEATM

170 °C

Not Available

Available

OPERA

198 °C

OPERA Model Report

Available

TEST

213 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

465 (5)

456

309 to 658

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

573 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

658 °C

Not Available

Not Available

OPERA

330 °C

OPERA Model Report

Available

TEST

456 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.05e-08 (4)

1.23e-11

4.00e-17 to 4.21e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.04e-15 mmHg

Not Available

Available

ACD/Labs

4.00e-17 mmHg

Not Available

Not Available

OPERA

4.21e-08 mmHg

OPERA Model Report

Available

TEST

2.46e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.27e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.27e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

105 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

284 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

284 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1470 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.48e-01 (1)

- - - -

days

Bioconcentration Factor

-

52.9 (3)

-

10.5

-

8.36 to 140

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1470 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1470 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.48e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.48e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

52.9 (3)

10.5

8.36 to 140

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

140

Not Available

Available

OPERA

10.5

OPERA Model Report

Available

TEST

8.36

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Pyrrolidinecarboxamide, N-(5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl)-
N-[5-(2-Fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]pyrrolidine-1-carboxamide
1-Pyrrolidinecarboxamide, N-[5-(2-fluorophenyl)-2,3-dihydro-1-methyl-2-oxo-1H-1,4-benzodiazepin-7-yl]-
74858-71-2 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound