(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C23H24ClN3O2 — CID 92748596

IUPAC(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOCCCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O2/c1-29-14-6-12-25-23(28)27-16-18-7-2-3-10-20(18)26-13-5-11-21(26)22(27)17-8-4-9-19(24)15-17/h2-5,7-11,13,15,22H,6,12,14,16H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyYCZKZBWIGFAKCB-QFIPXVFZSA-N
MW409.92 g/mol
LogP4.78
Rot. Bonds5

About (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748596) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748596
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOCCCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O2/c1-29-14-6-12-25-23(28)27-16-18-7-2-3-10-20(18)26-13-5-11-21(26)22(27)17-8-4-9-19(24)15-17/h2-5,7-11,13,15,22H,6,12,14,16H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyYCZKZBWIGFAKCB-QFIPXVFZSA-N
XLogP4.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-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

(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748440
(4S)-4-ethyl-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747606
(4S)-4-(3-chlorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748550
(4R)-4-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748559
(4S)-4-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748562
(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748537
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748561
4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790047
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748589
(4S)-N-(2-chloro-4-methylphenyl)-4-(3-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748564
(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748546
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748596) is (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COCCCNC(=O)N1Cc2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is YCZKZBWIGFAKCB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-29-14-6-12-25-23(28)27-16-18-7-2-3-10-20(18)26-13-5-11-21(26)22(27)17-8-4-9-19(24)15-17/h2-5,7-11,13,15,22H,6,12,14,16H2,1H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).