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

C24H19BrF4N6O — CID 59472527

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

6-bromo-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472527) has the molecular formula C24H19BrF4N6O and a molecular weight of 563.35 g/mol. Its IUPAC name is 6-bromo-3-[4-[3-fluoro-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: 6-bromo-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 59472527
• Molecular Formula: C24H19BrF4N6O
• Molecular Weight: 563.35 g/mol
• Exact Mass: 562.07
• IUPAC Name: 6-bromo-3-[4-[3-fluoro-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(C4CCc5c(Br)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
• InChI: InChI=1S/C24H19BrF4N6O/c1-14-10-33(13-30-14)21-7-5-15(9-18(21)26)19-11-35(32-31-19)22-8-6-16-17(25)3-2-4-20(16)34(23(22)36)12-24(27,28)29/h2-5,7,9-11,13,22H,6,8,12H2,1H3
• InChIKey: SFQVAOLYVIVYGU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.35
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[3-fluoro-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 6-bromo-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472527) is 6-bromo-3-[4-[3-fluoro-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 6-bromo-3-[4-[3-fluoro-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 6-bromo-3-[4-[3-fluoro-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(C4CCc5c(Br)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1.

What is the InChIKey of 6-bromo-3-[4-[3-fluoro-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 SFQVAOLYVIVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF4N6O/c1-14-10-33(13-30-14)21-7-5-15(9-18(21)26)19-11-35(32-31-19)22-8-6-16-17(25)3-2-4-20(16)34(23(22)36)12-24(27,28)29/h2-5,7,9-11,13,22H,6,8,12H2,1H3.

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

6-bromo-3-[4-[3-fluoro-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 563.35 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[4-[3-fluoro-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 59472527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).