(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C24H24ClN3O — CID 92747147

IUPAC(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CCCC1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O/c25-19-13-11-17(12-14-19)23-22-10-5-15-27(22)21-9-4-1-6-18(21)16-28(23)24(29)26-20-7-2-3-8-20/h1,4-6,9-15,20,23H,2-3,7-8,16H2,(H,26,29)/t23-/m1/s1
InChIKeyIONAOPQTXPXKSD-HSZRJFAPSA-N
MW405.93 g/mol
LogP5.69
Rot. Bonds2

About (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747147) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747147
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CCCC1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O/c25-19-13-11-17(12-14-19)23-22-10-5-15-27(22)21-9-4-1-6-18(21)16-28(23)24(29)26-20-7-2-3-8-20/h1,4-6,9-15,20,23H,2-3,7-8,16H2,(H,26,29)/t23-/m1/s1
InChIKeyIONAOPQTXPXKSD-HSZRJFAPSA-N
XLogP5.69
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-cyclopentyl-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747729
(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748747
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747137
N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337013
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336704
ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 92747143
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
(4S)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92891543

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747147) is (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(NC1CCCC1)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is IONAOPQTXPXKSD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24ClN3O/c25-19-13-11-17(12-14-19)23-22-10-5-15-27(22)21-9-4-1-6-18(21)16-28(23)24(29)26-20-7-2-3-8-20/h1,4-6,9-15,20,23H,2-3,7-8,16H2,(H,26,29)/t23-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).