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

C26H22FN3O — CID 46336733

IUPAC4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FN3O/c1-18-6-4-8-22(16-18)28-26(31)30-17-20-7-2-3-9-23(20)29-15-5-10-24(29)25(30)19-11-13-21(27)14-12-19/h2-16,25H,17H2,1H3,(H,28,31)
InChIKeyLZAJNCMWJAXXQN-UHFFFAOYSA-N
MW411.48 g/mol
LogP6.06
Rot. Bonds2

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

4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336733) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336733
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FN3O/c1-18-6-4-8-22(16-18)28-26(31)30-17-20-7-2-3-9-23(20)29-15-5-10-24(29)25(30)19-11-13-21(27)14-12-19/h2-16,25H,17H2,1H3,(H,28,31)
InChIKeyLZAJNCMWJAXXQN-UHFFFAOYSA-N
XLogP6.06
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
(4S)-4-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748022
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723834
4-methyl-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790137
(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723996
(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
(4R)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747417
(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747416
(4S)-4-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747188

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336733) is 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1cccc(NC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(F)cc2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is LZAJNCMWJAXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-18-6-4-8-22(16-18)28-26(31)30-17-20-7-2-3-9-23(20)29-15-5-10-24(29)25(30)19-11-13-21(27)14-12-19/h2-16,25H,17H2,1H3,(H,28,31).
What are the key properties of 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).