6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C25H22F4N6O2 — CID 59472526

About 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472526) has the molecular formula C25H22F4N6O2 and a molecular weight of 514.48 g/mol. Its IUPAC name is 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 59472526
• Molecular Formula: C25H22F4N6O2
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.17
• IUPAC Name: 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C
• InChI: InChI=1S/C25H22F4N6O2/c1-15-30-10-11-33(15)21-8-6-16(12-23(21)37-2)19-13-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)14-25(27,28)29/h3-6,8,10-13,22H,7,9,14H2,1-2H3
• InChIKey: BEYPGMAMRURLMJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472526) is 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

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

The canonical SMILES for 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1C.

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

The InChIKey is BEYPGMAMRURLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2/c1-15-30-10-11-33(15)21-8-6-16(12-23(21)37-2)19-13-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)14-25(27,28)29/h3-6,8,10-13,22H,7,9,14H2,1-2H3.

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

6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 514.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).