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

C27H24ClN3O3 — CID 92891544

IUPAC(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C27H24ClN3O3/c1-33-24-14-13-21(16-25(24)34-2)29-27(32)31-17-19-6-3-4-7-22(19)30-15-5-8-23(30)26(31)18-9-11-20(28)12-10-18/h3-16,26H,17H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyLIQOKZLQXAOFKF-AREMUKBSSA-N
MW473.96 g/mol
LogP6.28
Rot. Bonds4

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

(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92891544) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92891544
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C27H24ClN3O3/c1-33-24-14-13-21(16-25(24)34-2)29-27(32)31-17-19-6-3-4-7-22(19)30-15-5-8-23(30)26(31)18-9-11-20(28)12-10-18/h3-16,26H,17H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyLIQOKZLQXAOFKF-AREMUKBSSA-N
XLogP6.28
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92891543
(4R)-N-(3,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747771
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
(4S)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748228
4-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337081
4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790004
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
(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-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723828
(4R)-N-(3-fluoro-4-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748117
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4S)-4-(3,4-dimethoxyphenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748298

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92891544) is (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is LIQOKZLQXAOFKF-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-33-24-14-13-21(16-25(24)34-2)29-27(32)31-17-19-6-3-4-7-22(19)30-15-5-8-23(30)26(31)18-9-11-20(28)12-10-18/h3-16,26H,17H2,1-2H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92891544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).