(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H26FN3O — CID 92748427

IUPAC(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C28H26FN3O/c1-3-20-11-13-21(14-12-20)27-26-9-6-16-31(26)25-8-5-4-7-22(25)18-32(27)28(33)30-23-15-10-19(2)24(29)17-23/h4-17,27H,3,18H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyWHHMARSOODFQCR-HHHXNRCGSA-N
MW439.53 g/mol
LogP6.62
Rot. Bonds3

About (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748427) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748427
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C28H26FN3O/c1-3-20-11-13-21(14-12-20)27-26-9-6-16-31(26)25-8-5-4-7-22(25)18-32(27)28(33)30-23-15-10-19(2)24(29)17-23/h4-17,27H,3,18H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyWHHMARSOODFQCR-HHHXNRCGSA-N
XLogP6.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
(4R)-N-(3-fluoro-4-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748117
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748412
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405
(4S)-4-[4-(dimethylamino)phenyl]-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747986
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748425
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723834
(4R)-N-(3-fluoro-4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747922

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748427) is (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)c(F)c2)cc1.
What is the InChIKey of (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is WHHMARSOODFQCR-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-3-20-11-13-21(14-12-20)27-26-9-6-16-31(26)25-8-5-4-7-22(25)18-32(27)28(33)30-23-15-10-19(2)24(29)17-23/h4-17,27H,3,18H2,1-2H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethylphenyl)-N-(3-fluoro-4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).