(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H23N3O3 — CID 92747716

IUPAC(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C)c(OC)c1
InChIInChI=1S/C22H23N3O3/c1-15-19-9-6-12-24(19)20-8-5-4-7-16(20)14-25(15)22(26)23-18-11-10-17(27-2)13-21(18)28-3/h4-13,15H,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyUSIHULBBDWGXOA-HNNXBMFYSA-N
MW377.44 g/mol
LogP4.60
Rot. Bonds3

About (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747716) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747716
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C)c(OC)c1
InChIInChI=1S/C22H23N3O3/c1-15-19-9-6-12-24(19)20-8-5-4-7-16(20)14-25(15)22(26)23-18-11-10-17(27-2)13-21(18)28-3/h4-13,15H,14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyUSIHULBBDWGXOA-HNNXBMFYSA-N
XLogP4.60
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-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-methoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790154
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748071
(4S)-N-(2,4-difluorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747734
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680
N-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790012
(4R)-N-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748127
4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337314
(4S)-N-(2,5-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748004
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790142
(4R)-N-(2,5-dimethoxyphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747878
N-(2,4-dimethoxyphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792436

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747716) is (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2C)c(OC)c1.
What is the InChIKey of (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is USIHULBBDWGXOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-19-9-6-12-24(19)20-8-5-4-7-16(20)14-25(15)22(26)23-18-11-10-17(27-2)13-21(18)28-3/h4-13,15H,14H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,4-dimethoxyphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).