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

C27H23F2N3O — CID 92723996

IUPAC(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2cc(F)cc(F)c2)c1
InChIInChI=1S/C27H23F2N3O/c1-17-10-18(2)12-23(11-17)30-27(33)32-16-19-6-3-4-7-24(19)31-9-5-8-25(31)26(32)20-13-21(28)15-22(29)14-20/h3-15,26H,16H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyOWPWWEZSOKGWSX-AREMUKBSSA-N
MW443.50 g/mol
LogP6.51
Rot. Bonds2

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

(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723996) has the molecular formula C27H23F2N3O and a molecular weight of 443.50 g/mol. Its IUPAC name is (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92723996
Molecular FormulaC27H23F2N3O
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2cc(F)cc(F)c2)c1
InChIInChI=1S/C27H23F2N3O/c1-17-10-18(2)12-23(11-17)30-27(33)32-16-19-6-3-4-7-24(19)31-9-5-8-25(31)26(32)20-13-21(28)15-22(29)14-20/h3-15,26H,16H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyOWPWWEZSOKGWSX-AREMUKBSSA-N
XLogP6.51
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-(3,5-dimethylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747768
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723998
4-[4-(dimethylamino)phenyl]-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337030
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733
(4S)-4-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748562
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
4-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337081
(4S)-4-(3,5-difluorophenyl)-N-(3-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748160
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
(4R)-N-(4-fluorophenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748351
4-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790004

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723996) is (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1cc(C)cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2cc(F)cc(F)c2)c1.
What is the InChIKey of (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is OWPWWEZSOKGWSX-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23F2N3O/c1-17-10-18(2)12-23(11-17)30-27(33)32-16-19-6-3-4-7-24(19)31-9-5-8-25(31)26(32)20-13-21(28)15-22(29)14-20/h3-15,26H,16H2,1-2H3,(H,30,33)/t26-/m1/s1.
What are the key properties of (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).