4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid

C19H16N2O2 — CID 687920

IUPAC4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C19H16N2O2/c22-19(23)14-9-7-13(8-10-14)18-17-6-3-11-21(17)16-5-2-1-4-15(16)12-20-18/h1-11,18,20H,12H2,(H,22,23)/t18-/m0/s1
InChIKeyKSERTGUHLVIODL-SFHVURJKSA-N
MW304.35 g/mol
LogP3.37
Rot. Bonds2

About 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid

4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid (PubChem CID 687920) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid
PubChem CID687920
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C19H16N2O2/c22-19(23)14-9-7-13(8-10-14)18-17-6-3-11-21(17)16-5-2-1-4-15(16)12-20-18/h1-11,18,20H,12H2,(H,22,23)/t18-/m0/s1
InChIKeyKSERTGUHLVIODL-SFHVURJKSA-N
XLogP3.37
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4646399
(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92716447
(4R)-4-(3,5-difluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92735120
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone
CID 67818755
(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263780
7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 89466298
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 70977664
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
4-methyl-4,6-dihydropyrrolo[1,2-a][1]benzazepin-5-one
CID 59032754

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid?
The IUPAC name of 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid (CID 687920) is 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid is O=C(O)c1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid?
The InChIKey is KSERTGUHLVIODL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-19(23)14-9-7-13(8-10-14)18-17-6-3-11-21(17)16-5-2-1-4-15(16)12-20-18/h1-11,18,20H,12H2,(H,22,23)/t18-/m0/s1.
What are the key properties of 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid?
4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid is sourced from PubChem (CID 687920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).