4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H27F3N6O3 — CID 155382186

About 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382186) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 155382186
• Molecular Formula: C30H27F3N6O3
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CCc1cc(OC)c2nccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C30H27F3N6O3/c1-4-18-11-21-24(5-6-35-26(21)25(14-18)41-3)39-9-10-42-27-20(23-16-37(2)36-28(23)30(31,32)33)12-19(13-22(27)29(39)40)15-38-8-7-34-17-38/h5-8,11-14,16-17H,4,9-10,15H2,1-3H3
• InChIKey: FRYNOSFCEFAFOX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382186) is 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCc1cc(OC)c2nccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is FRYNOSFCEFAFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-4-18-11-21-24(5-6-35-26(21)25(14-18)41-3)39-9-10-42-27-20(23-16-37(2)36-28(23)30(31,32)33)12-19(13-22(27)29(39)40)15-38-8-7-34-17-38/h5-8,11-14,16-17H,4,9-10,15H2,1-3H3.

What are the key properties of 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 576.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).