2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H30FN3O5S — CID 123352243

About 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123352243) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123352243
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CC=C(C)Cn1ccc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)cc2c1=O
• InChI: InChI=1S/C32H30FN3O5S/c1-6-19(2)18-36-14-13-20-7-8-22(15-25(20)32(36)38)24-16-26-28(17-27(24)35(4)42(5,39)40)41-30(29(26)31(37)34-3)21-9-11-23(33)12-10-21/h6-17H,18H2,1-5H3,(H,34,37)
• InChIKey: ITHQYDFEDFXGJH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123352243) is 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CC=C(C)Cn1ccc2ccc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N(C)S(C)(=O)=O)cc2c1=O.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is ITHQYDFEDFXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-6-19(2)18-36-14-13-20-7-8-22(15-25(20)32(36)38)24-16-26-28(17-27(24)35(4)42(5,39)40)41-30(29(26)31(37)34-3)21-9-11-23(33)12-10-21/h6-17H,18H2,1-5H3,(H,34,37).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-5-[2-(2-methylbut-2-enyl)-1-oxoisoquinolin-7-yl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123352243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).