2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C32H24BrF3N6O2 — CID 175792290

About 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175792290) has the molecular formula C32H24BrF3N6O2 and a molecular weight of 661.48 g/mol. Its IUPAC name is 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 175792290
• Molecular Formula: C32H24BrF3N6O2
• Molecular Weight: 661.48 g/mol
• Exact Mass: 660.11
• IUPAC Name: 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc(Br)c2nccc(N3CCc4c(cc(Cn5ncc6ccccc65)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C32H24BrF3N6O2/c1-40-17-25(30(39-40)32(34,35)36)22-11-18(16-42-27-6-4-3-5-19(27)15-38-42)12-23-21(22)8-10-41(31(23)43)28-7-9-37-29-24(28)13-20(44-2)14-26(29)33/h3-7,9,11-15,17H,8,10,16H2,1-2H3
• InChIKey: DIVTVOFUXIUWSU-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.48
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175792290) is 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1cc(Br)c2nccc(N3CCc4c(cc(Cn5ncc6ccccc65)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is DIVTVOFUXIUWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrF3N6O2/c1-40-17-25(30(39-40)32(34,35)36)22-11-18(16-42-27-6-4-3-5-19(27)15-38-42)12-23-21(22)8-10-41(31(23)43)28-7-9-37-29-24(28)13-20(44-2)14-26(29)33/h3-7,9,11-15,17H,8,10,16H2,1-2H3.

What are the key properties of 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 661.48 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-bromo-6-methoxyquinolin-4-yl)-7-(indazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175792290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).