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

C28H27N3O — CID 46337142

IUPACN-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H27N3O/c1-19-10-13-22(14-11-19)27-26-9-6-16-30(26)25-8-5-4-7-23(25)18-31(27)28(32)29-24-15-12-20(2)21(3)17-24/h4-17,27H,18H2,1-3H3,(H,29,32)
InChIKeyHIERYABEZMNCMX-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.54
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337142) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337142
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC NameN-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H27N3O/c1-19-10-13-22(14-11-19)27-26-9-6-16-30(26)25-8-5-4-7-23(25)18-31(27)28(32)29-24-15-12-20(2)21(3)17-24/h4-17,27H,18H2,1-3H3,(H,29,32)
InChIKeyHIERYABEZMNCMX-UHFFFAOYSA-N
XLogP6.54
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748315
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4S)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748228
N-(4-bromophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337161
(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
(4R)-4-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748559
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723834
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337142) is N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(C2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is HIERYABEZMNCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-19-10-13-22(14-11-19)27-26-9-6-16-30(26)25-8-5-4-7-23(25)18-31(27)28(32)29-24-15-12-20(2)21(3)17-24/h4-17,27H,18H2,1-3H3,(H,29,32).
What are the key properties of N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).