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

C26H20ClF2N3O — CID 92723998

IUPAC(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C26H20ClF2N3O/c1-16-8-9-22(21(27)11-16)30-26(33)32-15-17-5-2-3-6-23(17)31-10-4-7-24(31)25(32)18-12-19(28)14-20(29)13-18/h2-14,25H,15H2,1H3,(H,30,33)/t25-/m1/s1
InChIKeyMARVVKYPDOIFKN-RUZDIDTESA-N
MW463.92 g/mol
LogP6.85
Rot. Bonds2

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

(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723998) has the molecular formula C26H20ClF2N3O and a molecular weight of 463.92 g/mol. Its IUPAC name is (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92723998
Molecular FormulaC26H20ClF2N3O
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C26H20ClF2N3O/c1-16-8-9-22(21(27)11-16)30-26(33)32-15-17-5-2-3-6-23(17)31-10-4-7-24(31)25(32)18-12-19(28)14-20(29)13-18/h2-14,25H,15H2,1H3,(H,30,33)/t25-/m1/s1
InChIKeyMARVVKYPDOIFKN-RUZDIDTESA-N
XLogP6.85
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-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

(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
(4S)-N-(2-chloro-4-methylphenyl)-4-(3-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748564
(4R)-4-(3,5-difluorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723996
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
(4S)-N-(5-chloro-2-methoxyphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723999
4-(3,5-difluorophenyl)-N-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939961
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 46337084
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731
(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724023
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336704

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723998) is (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2cc(F)cc(F)c2)c(Cl)c1.
What is the InChIKey of (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is MARVVKYPDOIFKN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20ClF2N3O/c1-16-8-9-22(21(27)11-16)30-26(33)32-15-17-5-2-3-6-23(17)31-10-4-7-24(31)25(32)18-12-19(28)14-20(29)13-18/h2-14,25H,15H2,1H3,(H,30,33)/t25-/m1/s1.
What are the key properties of (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 463.92 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2-chloro-4-methylphenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).