8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C28H27F3N4O3 — CID 178067495

About 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067495) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 178067495
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
• SMILES: COc1cc(-c2coc3cc(-c4cnn(C5CCN(C)C5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
• InChI: InChI=1S/C28H27F3N4O3/c1-33-7-6-21(14-33)35-13-20(12-32-35)17-3-4-22-23(15-38-24(22)10-17)19-9-18-5-8-34(16-28(29,30)31)27(36)26(18)25(11-19)37-2/h3-4,9-13,15,21H,5-8,14,16H2,1-2H3
• InChIKey: RDCUAZHJXVLMNX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 63.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067495) is 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(-c4cnn(C5CCN(C)C5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.

What is the InChIKey of 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is RDCUAZHJXVLMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-33-7-6-21(14-33)35-13-20(12-32-35)17-3-4-22-23(15-38-24(22)10-17)19-9-18-5-8-34(16-28(29,30)31)27(36)26(18)25(11-19)37-2/h3-4,9-13,15,21H,5-8,14,16H2,1-2H3.

What are the key properties of 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?

8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 524.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-6-[6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).