4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C30H38FN3O7S — CID 137359843

About 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 137359843) has the molecular formula C30H38FN3O7S and a molecular weight of 603.71 g/mol. Its IUPAC name is 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

• Compound Name: 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
• PubChem CID: 137359843
• Molecular Formula: C30H38FN3O7S
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.24
• IUPAC Name: 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
• SMILES: CN(CCO)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H38FN3O7S/c1-30(42(3,38)39,29(37)32-41-27-6-4-5-17-40-27)12-14-34-13-11-23-19-22(8-10-25(23)28(34)36)24-9-7-21(18-26(24)31)20-33(2)15-16-35/h7-11,13,18-19,27,35H,4-6,12,14-17,20H2,1-3H3,(H,32,37)
• InChIKey: SSUIVHRMVMGWLY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The IUPAC name of 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 137359843) is 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

What is the SMILES notation for 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The canonical SMILES for 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is CN(CCO)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1.

What is the InChIKey of 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

The InChIKey is SSUIVHRMVMGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O7S/c1-30(42(3,38)39,29(37)32-41-27-6-4-5-17-40-27)12-14-34-13-11-23-19-22(8-10-25(23)28(34)36)24-9-7-21(18-26(24)31)20-33(2)15-16-35/h7-11,13,18-19,27,35H,4-6,12,14-17,20H2,1-3H3,(H,32,37).

What are the key properties of 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?

4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 603.71 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 137359843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).