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

C25H19ClFN3O — CID 92747137

IUPAC(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1F)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFN3O/c26-19-13-11-17(12-14-19)24-23-10-5-15-29(23)22-9-4-1-6-18(22)16-30(24)25(31)28-21-8-3-2-7-20(21)27/h1-15,24H,16H2,(H,28,31)/t24-/m1/s1
InChIKeyRUTMEMVANVQFRG-XMMPIXPASA-N
MW431.90 g/mol
LogP6.41
Rot. Bonds2

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

(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747137) has the molecular formula C25H19ClFN3O and a molecular weight of 431.90 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747137
Molecular FormulaC25H19ClFN3O
Molecular Weight431.90 g/mol
Exact Mass431.12
IUPAC Name(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1F)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFN3O/c26-19-13-11-17(12-14-19)24-23-10-5-15-29(23)22-9-4-1-6-18(22)16-30(24)25(31)28-21-8-3-2-7-20(21)27/h1-15,24H,16H2,(H,28,31)/t24-/m1/s1
InChIKeyRUTMEMVANVQFRG-XMMPIXPASA-N
XLogP6.41
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748589
(4R)-N-(2-fluorophenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723938
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336704
N-(2,5-difluorophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336953
(4S)-N-(2,5-difluorophenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747812
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336731
(4R)-N-(2-chlorophenyl)-4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723982
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747147
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
(4S)-N-(5-chloro-2-methylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747370

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747137) is (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1ccccc1F)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is RUTMEMVANVQFRG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H19ClFN3O/c26-19-13-11-17(12-14-19)24-23-10-5-15-29(23)22-9-4-1-6-18(22)16-30(24)25(31)28-21-8-3-2-7-20(21)27/h1-15,24H,16H2,(H,28,31)/t24-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).