N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide

C22H19FN4O2 — CID 155136240

IUPACN-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide
SMILESO=C(CCC1C=CN=C1)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O
InChIInChI=1S/C22H19FN4O2/c23-17-8-4-7-16-19(15-5-2-1-3-6-15)26-21(22(29)27-20(16)17)25-18(28)10-9-14-11-12-24-13-14/h1-8,11-14,21H,9-10H2,(H,25,28)(H,27,29)/t14?,21-/m0/s1
InChIKeyXWPGGVWESUKUFJ-YNNZGITBSA-N
MW390.42 g/mol
LogP3.05
Rot. Bonds5

About N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide

N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide (PubChem CID 155136240) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide
PubChem CID155136240
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC NameN-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide
SMILESO=C(CCC1C=CN=C1)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O
InChIInChI=1S/C22H19FN4O2/c23-17-8-4-7-16-19(15-5-2-1-3-6-15)26-21(22(29)27-20(16)17)25-18(28)10-9-14-11-12-24-13-14/h1-8,11-14,21H,9-10H2,(H,25,28)(H,27,29)/t14?,21-/m0/s1
InChIKeyXWPGGVWESUKUFJ-YNNZGITBSA-N
XLogP3.05
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
CID 122636408
(3R)-3-amino-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118704781
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176
N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 140687713
(2S)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6-(2-fluorophenyl)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-7-carboxamide
CID 167529127
2-(cyclopropylmethyl)-6,6,6-trifluoro-2-[(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 90083173
[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid
CID 122636402
2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 169034151
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 175869919
(5S)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529292
4-fluoro-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzohydrazide
CID 142743863

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide?
The IUPAC name of N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide (CID 155136240) is N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide.
What is the SMILES notation for N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide?
The canonical SMILES for N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide is O=C(CCC1C=CN=C1)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O.
What is the InChIKey of N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide?
The InChIKey is XWPGGVWESUKUFJ-YNNZGITBSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-17-8-4-7-16-19(15-5-2-1-3-6-15)26-21(22(29)27-20(16)17)25-18(28)10-9-14-11-12-24-13-14/h1-8,11-14,21H,9-10H2,(H,25,28)(H,27,29)/t14?,21-/m0/s1.
What are the key properties of N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide?
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide has a molecular weight of 390.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide is sourced from PubChem (CID 155136240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).