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

C27H24F2N4O — CID 92748063

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

(4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748063) has the molecular formula C27H24F2N4O and a molecular weight of 458.51 g/mol. Its IUPAC name is (4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92748063
• Molecular Formula: C27H24F2N4O
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.19
• IUPAC Name: (4R)-N-(2,4-difluorophenyl)-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)cc2F)cc1
• InChI: InChI=1S/C27H24F2N4O/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)30-23-14-11-20(28)16-22(23)29/h3-16,26H,17H2,1-2H3,(H,30,34)/t26-/m1/s1
• InChIKey: DXIJFJVGNUFCGO-AREMUKBSSA-N
• XLogP: 5.96
• 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	458.51
LogP ≤ 5	5.96
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 (4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748063) is (4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

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

The canonical SMILES for (4R)-N-(2,4-difluorophenyl)-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)cc2F)cc1.

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

The InChIKey is DXIJFJVGNUFCGO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24F2N4O/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)30-23-14-11-20(28)16-22(23)29/h3-16,26H,17H2,1-2H3,(H,30,34)/t26-/m1/s1.

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

(4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(2,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).