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

C24H20ClF3N6O — CID 59472697

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

(3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472697) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is (3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 59472697
• Molecular Formula: C24H20ClF3N6O
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.13
• IUPAC Name: (3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: Cc1cn(-c2ccc(-c3cn([C@@H]4CCc5ccccc5N(CC(F)(F)F)C4=O)nn3)cc2Cl)cn1
• InChI: InChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)21-8-7-17(10-18(21)25)19-12-34(31-30-19)22-9-6-16-4-2-3-5-20(16)33(23(22)35)13-24(26,27)28/h2-5,7-8,10-12,14,22H,6,9,13H2,1H3/t22-/m1/s1
• InChIKey: ZJQDWNFMMPDCQW-JOCHJYFZSA-N
• XLogP: 5.18
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472697) is (3R)-3-[4-[3-chloro-4-(4-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 (3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The canonical SMILES for (3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn([C@@H]4CCc5ccccc5N(CC(F)(F)F)C4=O)nn3)cc2Cl)cn1.

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

The InChIKey is ZJQDWNFMMPDCQW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)21-8-7-17(10-18(21)25)19-12-34(31-30-19)22-9-6-16-4-2-3-5-20(16)33(23(22)35)13-24(26,27)28/h2-5,7-8,10-12,14,22H,6,9,13H2,1H3/t22-/m1/s1.

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

(3R)-3-[4-[3-chloro-4-(4-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 500.91 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[3-chloro-4-(4-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 59472697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).