4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide

C26H23F4N7O3 — CID 58063552

About 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide

4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 58063552) has the molecular formula C26H23F4N7O3 and a molecular weight of 557.51 g/mol. Its IUPAC name is 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide
• PubChem CID: 58063552
• Molecular Formula: C26H23F4N7O3
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide
• SMILES: COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1C(=O)Nc1cnn(C)c1
• InChI: InChI=1S/C26H23F4N7O3/c1-35-12-16(11-31-35)32-24(38)18-7-6-15(10-23(18)40-2)20-13-37(34-33-20)22-9-8-17-19(27)4-3-5-21(17)36(25(22)39)14-26(28,29)30/h3-7,10-13,22H,8-9,14H2,1-2H3,(H,32,38)
• InChIKey: RQKXVVFDPQNZCV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide?

The IUPAC name of 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide (CID 58063552) is 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide.

What is the SMILES notation for 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide?

The canonical SMILES for 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide is COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1C(=O)Nc1cnn(C)c1.

What is the InChIKey of 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide?

The InChIKey is RQKXVVFDPQNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O3/c1-35-12-16(11-31-35)32-24(38)18-7-6-15(10-23(18)40-2)20-13-37(34-33-20)22-9-8-17-19(27)4-3-5-21(17)36(25(22)39)14-26(28,29)30/h3-7,10-13,22H,8-9,14H2,1-2H3,(H,32,38).

What are the key properties of 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide?

4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 557.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 58063552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).