(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C29H29N3O — CID 92748425

IUPAC(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C29H29N3O/c1-4-22-12-14-23(15-13-22)28-27-10-7-17-31(27)26-9-6-5-8-24(26)19-32(28)29(33)30-25-16-11-20(2)18-21(25)3/h5-18,28H,4,19H2,1-3H3,(H,30,33)/t28-/m1/s1
InChIKeyBSIHLEOOCZYAEL-MUUNZHRXSA-N
MW435.57 g/mol
LogP6.79
Rot. Bonds3

About (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748425) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748425
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C29H29N3O/c1-4-22-12-14-23(15-13-22)28-27-10-7-17-31(27)26-9-6-5-8-24(26)19-32(28)29(33)30-25-16-11-20(2)18-21(25)3/h5-18,28H,4,19H2,1-3H3,(H,30,33)/t28-/m1/s1
InChIKeyBSIHLEOOCZYAEL-MUUNZHRXSA-N
XLogP6.79
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
(4S)-N-(2-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724085
(4S)-N-(2,4-dimethylphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748733
N-(3-chloro-2-methylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939965
(4S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724073
(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748427
(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748409
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336763
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747361
(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748412

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748425) is (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is BSIHLEOOCZYAEL-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29N3O/c1-4-22-12-14-23(15-13-22)28-27-10-7-17-31(27)26-9-6-5-8-24(26)19-32(28)29(33)30-25-16-11-20(2)18-21(25)3/h5-18,28H,4,19H2,1-3H3,(H,30,33)/t28-/m1/s1.
What are the key properties of (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).