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

C27H24ClN3O2 — CID 46337236

IUPACN-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2C1c1cccc(C)c1
InChIInChI=1S/C27H24ClN3O2/c1-18-7-5-9-19(15-18)26-24-11-6-14-30(24)23-10-4-3-8-20(23)17-31(26)27(32)29-22-16-21(28)12-13-25(22)33-2/h3-16,26H,17H2,1-2H3,(H,29,32)
InChIKeyLWUKWCSVHJICFQ-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.58
Rot. Bonds3

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

N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337236) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337236
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2C1c1cccc(C)c1
InChIInChI=1S/C27H24ClN3O2/c1-18-7-5-9-19(15-18)26-24-11-6-14-30(24)23-10-4-3-8-20(23)17-31(26)27(32)29-22-16-21(28)12-13-25(22)33-2/h3-16,26H,17H2,1-2H3,(H,29,32)
InChIKeyLWUKWCSVHJICFQ-UHFFFAOYSA-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

Analyze N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-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

(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
(4R)-N-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748127
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724155
(4R)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724156
(4S)-N-(2-chloro-4-methylphenyl)-4-(3-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748564
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748561
(4R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747785
(9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224876

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337236) is N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(Cl)cc1NC(=O)N1Cc2ccccc2-n2cccc2C1c1cccc(C)c1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is LWUKWCSVHJICFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-18-7-5-9-19(15-18)26-24-11-6-14-30(24)23-10-4-3-8-20(23)17-31(26)27(32)29-22-16-21(28)12-13-25(22)33-2/h3-16,26H,17H2,1-2H3,(H,29,32).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(5-chloro-2-methoxyphenyl)-4-(3-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 N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).