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

C27H20F7N5O2 — CID 58063570

About 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063570) has the molecular formula C27H20F7N5O2 and a molecular weight of 579.48 g/mol. Its IUPAC name is 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 58063570
• Molecular Formula: C27H20F7N5O2
• Molecular Weight: 579.48 g/mol
• Exact Mass: 579.15
• IUPAC Name: 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]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-c1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C27H20F7N5O2/c1-41-23-11-16(5-6-17(23)15-9-10-35-24(12-15)27(32,33)34)20-13-39(37-36-20)22-8-7-18-19(28)3-2-4-21(18)38(25(22)40)14-26(29,30)31/h2-6,9-13,22H,7-8,14H2,1H3
• InChIKey: LXIPBWKJPGOPNE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063570) is 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]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-c1ccnc(C(F)(F)F)c1.

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

The InChIKey is LXIPBWKJPGOPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F7N5O2/c1-41-23-11-16(5-6-17(23)15-9-10-35-24(12-15)27(32,33)34)20-13-39(37-36-20)22-8-7-18-19(28)3-2-4-21(18)38(25(22)40)14-26(29,30)31/h2-6,9-13,22H,7-8,14H2,1H3.

What are the key properties of 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]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-(trifluoromethyl)-4-pyridinyl]phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 579.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 58063570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).