5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile

C25H19F4N7O — CID 59472735

About 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile

5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile (PubChem CID 59472735) has the molecular formula C25H19F4N7O and a molecular weight of 509.47 g/mol. Its IUPAC name is 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile
• PubChem CID: 59472735
• Molecular Formula: C25H19F4N7O
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile
• SMILES: Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1
• InChI: InChI=1S/C25H19F4N7O/c1-15-11-34(14-31-15)21-7-5-16(9-17(21)10-30)20-12-36(33-32-20)23-8-6-18-19(26)3-2-4-22(18)35(24(23)37)13-25(27,28)29/h2-5,7,9,11-12,14,23H,6,8,13H2,1H3/t23-/m0/s1
• InChIKey: KCFJHISVJIDCGI-QHCPKHFHSA-N
• XLogP: 4.53
• TPSA: 92.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile?

The IUPAC name of 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile (CID 59472735) is 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile.

What is the SMILES notation for 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile?

The canonical SMILES for 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile is Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2C#N)cn1.

What is the InChIKey of 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile?

The InChIKey is KCFJHISVJIDCGI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19F4N7O/c1-15-11-34(14-31-15)21-7-5-16(9-17(21)10-30)20-12-36(33-32-20)23-8-6-18-19(26)3-2-4-22(18)35(24(23)37)13-25(27,28)29/h2-5,7,9,11-12,14,23H,6,8,13H2,1H3/t23-/m0/s1.

What are the key properties of 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile?

5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile has a molecular weight of 509.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3S)-6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-(4-methylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 59472735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).