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

C27H24ClN3O3 — CID 46337314

IUPAC4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccccc2Cl)c1
InChIInChI=1S/C27H24ClN3O3/c1-33-19-13-14-25(34-2)22(16-19)29-27(32)31-17-18-8-3-6-11-23(18)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)
InChIKeyWYKTVUOJRGAUQJ-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.28
Rot. Bonds4

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

4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337314) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337314
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccccc2Cl)c1
InChIInChI=1S/C27H24ClN3O3/c1-33-19-13-14-25(34-2)22(16-19)29-27(32)31-17-18-8-3-6-11-23(18)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)
InChIKeyWYKTVUOJRGAUQJ-UHFFFAOYSA-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-(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
N-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790012
(4R)-N-(2,5-dimethoxyphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747878
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
(4S)-N-(2,5-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748004
(4R)-N-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748127
(4R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747785
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748071
4-(2-chlorophenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790034
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360
4-(2-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337333

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337314) is 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(OC)c(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccccc2Cl)c1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is WYKTVUOJRGAUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-33-19-13-14-25(34-2)22(16-19)29-27(32)31-17-18-8-3-6-11-23(18)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).
What are the key properties of 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(2-chlorophenyl)-N-(2,5-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 4-(2-chlorophenyl)-N-(2,5-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).