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

C24H21F3N6O2 — CID 59472500

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

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 59472500) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
• PubChem CID: 59472500
• Molecular Formula: C24H21F3N6O2
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.17
• IUPAC Name: 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
• SMILES: COc1cc(-c2cn(C3CCc4ccc(C(F)(F)F)cc4NC3=O)nn2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H21F3N6O2/c1-14-11-32(13-28-14)20-7-5-16(9-22(20)35-2)19-12-33(31-30-19)21-8-4-15-3-6-17(24(25,26)27)10-18(15)29-23(21)34/h3,5-7,9-13,21H,4,8H2,1-2H3,(H,29,34)
• InChIKey: FUNYULBAMCFEGS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 59472500) is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

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

The canonical SMILES for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4ccc(C(F)(F)F)cc4NC3=O)nn2)ccc1-n1cnc(C)c1.

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

The InChIKey is FUNYULBAMCFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-14-11-32(13-28-14)20-7-5-16(9-22(20)35-2)19-12-33(31-30-19)21-8-4-15-3-6-17(24(25,26)27)10-18(15)29-23(21)34/h3,5-7,9-13,21H,4,8H2,1-2H3,(H,29,34).

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

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 482.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 59472500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).