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

IUPAC4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCN(CCO)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=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)
InChIKeySSUIVHRMVMGWLY-UHFFFAOYSA-N
MW603.71 g/mol
LogP3.00
Rot. Bonds12

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 Name4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID137359843
Molecular FormulaC30H38FN3O7S
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC Name4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCN(CCO)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=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)
InChIKeySSUIVHRMVMGWLY-UHFFFAOYSA-N
XLogP3.00
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).