(3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one

C26H27F3N6O2 — CID 70274319

About (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one

(3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one (PubChem CID 70274319) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one
• PubChem CID: 70274319
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one
• SMILES: COc1cc(-c2cn([C@@]3(C)CCC4=C(CCC=C4)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27F3N6O2/c1-17-13-33(16-30-17)22-9-8-19(12-23(22)37-3)20-14-35(32-31-20)25(2)11-10-18-6-4-5-7-21(18)34(24(25)36)15-26(27,28)29/h4,6,8-9,12-14,16H,5,7,10-11,15H2,1-3H3/t25-/m0/s1
• InChIKey: RNESHCYGESXULP-VWLOTQADSA-N
• XLogP: 4.95
• 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	512.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one?

The IUPAC name of (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one (CID 70274319) is (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one.

What is the SMILES notation for (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one?

The canonical SMILES for (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one is COc1cc(-c2cn([C@@]3(C)CCC4=C(CCC=C4)N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1.

What is the InChIKey of (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one?

The InChIKey is RNESHCYGESXULP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-17-13-33(16-30-17)22-9-8-19(12-23(22)37-3)20-14-35(32-31-20)25(2)11-10-18-6-4-5-7-21(18)34(24(25)36)15-26(27,28)29/h4,6,8-9,12-14,16H,5,7,10-11,15H2,1-3H3/t25-/m0/s1.

What are the key properties of (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one?

(3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one has a molecular weight of 512.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-methyl-1-(2,2,2-trifluoroethyl)-4,5,8,9-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 70274319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).