(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C23H24ClN3O — CID 92747488

IUPAC(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1C(C)C
InChIInChI=1S/C23H24ClN3O/c1-15(2)22-21-12-7-13-26(21)20-11-5-4-8-17(20)14-27(22)23(28)25-19-10-6-9-18(24)16(19)3/h4-13,15,22H,14H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyPUWCZCDRIMERJR-QFIPXVFZSA-N
MW393.92 g/mol
LogP6.18
Rot. Bonds2

About (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747488) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747488
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1C(C)C
InChIInChI=1S/C23H24ClN3O/c1-15(2)22-21-12-7-13-26(21)20-11-5-4-8-17(20)14-27(22)23(28)25-19-10-6-9-18(24)16(19)3/h4-13,15,22H,14H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyPUWCZCDRIMERJR-QFIPXVFZSA-N
XLogP6.18
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide 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

N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336892
N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790235
N-(2-ethylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790285
(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747463
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731
N-(3-chloro-2-methylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939965
(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747503
(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747490
N-(2,3-dimethylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939946
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
(4S)-N-(2,3-dimethylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747528
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747488) is (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1c(Cl)cccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1C(C)C.
What is the InChIKey of (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is PUWCZCDRIMERJR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-15(2)22-21-12-7-13-26(21)20-11-5-4-8-17(20)14-27(22)23(28)25-19-10-6-9-18(24)16(19)3/h4-13,15,22H,14H2,1-3H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).