(4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C27H24ClFN4O — CID 92748012

About (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748012) has the molecular formula C27H24ClFN4O and a molecular weight of 474.97 g/mol. Its IUPAC name is (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92748012
• Molecular Formula: C27H24ClFN4O
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.16
• IUPAC Name: (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C27H24ClFN4O/c1-31(2)21-12-9-18(10-13-21)26-25-8-5-15-32(25)24-7-4-3-6-19(24)17-33(26)27(34)30-20-11-14-23(29)22(28)16-20/h3-16,26H,17H2,1-2H3,(H,30,34)/t26-/m0/s1
• InChIKey: VFJSMXWEIBJMOM-SANMLTNESA-N
• XLogP: 6.47
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748012) is (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is VFJSMXWEIBJMOM-SANMLTNESA-N. The full InChI is InChI=1S/C27H24ClFN4O/c1-31(2)21-12-9-18(10-13-21)26-25-8-5-15-32(25)24-7-4-3-6-19(24)17-33(26)27(34)30-20-11-14-23(29)22(28)16-20/h3-16,26H,17H2,1-2H3,(H,30,34)/t26-/m0/s1.

What are the key properties of (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

(4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(3-chloro-4-fluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).