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

C23H20F4N8O2 — CID 122187804

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

6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 122187804) has the molecular formula C23H20F4N8O2 and a molecular weight of 516.46 g/mol. Its IUPAC name is 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 122187804
• Molecular Formula: C23H20F4N8O2
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.16
• IUPAC Name: 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
• InChI: InChI=1S/C23H20F4N8O2/c1-13-9-33(12-29-13)22-28-8-15(20(30-22)37-2)17-10-35(32-31-17)19-7-6-14-16(24)4-3-5-18(14)34(21(19)36)11-23(25,26)27/h3-5,8-10,12,19H,6-7,11H2,1-2H3
• InChIKey: PUPGDBNPENFDOY-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 103.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The IUPAC name of 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 122187804) is 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

What is the SMILES notation for 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The canonical SMILES for 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1nc(-n2cnc(C)c2)ncc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1.

What is the InChIKey of 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The InChIKey is PUPGDBNPENFDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8O2/c1-13-9-33(12-29-13)22-28-8-15(20(30-22)37-2)17-10-35(32-31-17)19-7-6-14-16(24)4-3-5-18(14)34(21(19)36)11-23(25,26)27/h3-5,8-10,12,19H,6-7,11H2,1-2H3.

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

6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 516.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[4-methoxy-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 122187804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).