(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

C26H31F2N3O5S — CID 161050475

About (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (PubChem CID 161050475) has the molecular formula C26H31F2N3O5S and a molecular weight of 535.61 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
• PubChem CID: 161050475
• Molecular Formula: C26H31F2N3O5S
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.20
• IUPAC Name: (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
• SMILES: CNC(=O)[C@@](C)(CCn1cc(F)c2cc(-c3ccc(CNCCOC)cc3F)ccc2c1=O)S(C)(=O)=O
• InChI: InChI=1S/C26H31F2N3O5S/c1-26(25(33)29-2,37(4,34)35)9-11-31-16-23(28)21-14-18(6-8-20(21)24(31)32)19-7-5-17(13-22(19)27)15-30-10-12-36-3/h5-8,13-14,16,30H,9-12,15H2,1-4H3,(H,29,33)/t26-/m1/s1
• InChIKey: UCBMYFQDBXUFMH-AREMUKBSSA-N
• XLogP: 2.62
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

The IUPAC name of (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (CID 161050475) is (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is CNC(=O)[C@@](C)(CCn1cc(F)c2cc(-c3ccc(CNCCOC)cc3F)ccc2c1=O)S(C)(=O)=O.

What is the InChIKey of (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

The InChIKey is UCBMYFQDBXUFMH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31F2N3O5S/c1-26(25(33)29-2,37(4,34)35)9-11-31-16-23(28)21-14-18(6-8-20(21)24(31)32)19-7-5-17(13-22(19)27)15-30-10-12-36-3/h5-8,13-14,16,30H,9-12,15H2,1-4H3,(H,29,33)/t26-/m1/s1.

What are the key properties of (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide has a molecular weight of 535.61 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 161050475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).