(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C27H24ClN3O2 — CID 92724155

IUPAC(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C27H24ClN3O2/c1-18-13-14-25(33-2)22(16-18)29-27(32)31-17-19-8-3-6-11-23(19)30-15-7-12-24(30)26(31)20-9-4-5-10-21(20)28/h3-16,26H,17H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyLPWCWUHMOLUSOZ-SANMLTNESA-N
MW457.96 g/mol
LogP6.58
Rot. Bonds3

About (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92724155) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92724155
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C27H24ClN3O2/c1-18-13-14-25(33-2)22(16-18)29-27(32)31-17-19-8-3-6-11-23(19)30-15-7-12-24(30)26(31)20-9-4-5-10-21(20)28/h3-16,26H,17H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyLPWCWUHMOLUSOZ-SANMLTNESA-N
XLogP6.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724156
4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337314
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360
(4R)-N-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748127
N-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790012
(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747939
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
(4R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747785
4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790034
ethyl 2-[[(4S)-4-(2-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748634
(4S)-N-(2,4-dimethylphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748733

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92724155) is (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is LPWCWUHMOLUSOZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-18-13-14-25(33-2)22(16-18)29-27(32)31-17-19-8-3-6-11-23(19)30-15-7-12-24(30)26(31)20-9-4-5-10-21(20)28/h3-16,26H,17H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).