(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C25H29F2N3O6S — CID 129217781

About (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217781) has the molecular formula C25H29F2N3O6S and a molecular weight of 537.59 g/mol. Its IUPAC name is (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 129217781
• Molecular Formula: C25H29F2N3O6S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.17
• IUPAC Name: (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: COCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1F
• InChI: InChI=1S/C25H29F2N3O6S/c1-25(24(32)29-33,37(3,34)35)9-12-30-11-8-17-14-16(4-7-20(17)23(30)31)19-6-5-18(21(26)22(19)27)15-28-10-13-36-2/h4-8,11,14,28,33H,9-10,12-13,15H2,1-3H3,(H,29,32)/t25-/m1/s1
• InChIKey: QYSWHUXPYJWXNS-RUZDIDTESA-N
• XLogP: 2.38
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217781) is (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1F.

What is the InChIKey of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is QYSWHUXPYJWXNS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29F2N3O6S/c1-25(24(32)29-33,37(3,34)35)9-12-30-11-8-17-14-16(4-7-20(17)23(30)31)19-6-5-18(21(26)22(19)27)15-28-10-13-36-2/h4-8,11,14,28,33H,9-10,12-13,15H2,1-3H3,(H,29,32)/t25-/m1/s1.

What are the key properties of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 537.59 g/mol, XLogP of 2.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).