4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide

C33H27F3N8O4 — CID 167314494

About 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide (PubChem CID 167314494) has the molecular formula C33H27F3N8O4 and a molecular weight of 656.63 g/mol. Its IUPAC name is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
• PubChem CID: 167314494
• Molecular Formula: C33H27F3N8O4
• Molecular Weight: 656.63 g/mol
• Exact Mass: 656.21
• IUPAC Name: 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide
• SMILES: COc1cc(C(=O)Nc2ncco2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
• InChI: InChI=1S/C33H27F3N8O4/c1-18-10-27(24-13-20(47-3)14-25(28(24)39-18)30(45)40-32-38-6-9-48-32)44-7-4-21-22(26-16-42(2)41-29(26)33(34,35)36)11-19(12-23(21)31(44)46)15-43-8-5-37-17-43/h5-6,8-14,16-17H,4,7,15H2,1-3H3,(H,38,40,45)
• InChIKey: KRTCFLOBKJJXIE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 133.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide?

The IUPAC name of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide (CID 167314494) is 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide.

What is the SMILES notation for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide?

The canonical SMILES for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide is COc1cc(C(=O)Nc2ncco2)c2nc(C)cc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.

What is the InChIKey of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide?

The InChIKey is KRTCFLOBKJJXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O4/c1-18-10-27(24-13-20(47-3)14-25(28(24)39-18)30(45)40-32-38-6-9-48-32)44-7-4-21-22(26-16-42(2)41-29(26)33(34,35)36)11-19(12-23(21)31(44)46)15-43-8-5-37-17-43/h5-6,8-14,16-17H,4,7,15H2,1-3H3,(H,38,40,45).

What are the key properties of 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide?

4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide has a molecular weight of 656.63 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-2-methyl-N-(1,3-oxazol-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 167314494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).