4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C23H27FN4O6S — CID 155129137

About 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 155129137) has the molecular formula C23H27FN4O6S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 155129137
• Molecular Formula: C23H27FN4O6S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.16
• IUPAC Name: 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: CON(C)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)cnc3c2)c(F)c1
• InChI: InChI=1S/C23H27FN4O6S/c1-23(22(30)26-31,35(4,32)33)9-10-28-14-25-20-12-16(6-8-18(20)21(28)29)17-7-5-15(11-19(17)24)13-27(2)34-3/h5-8,11-12,14,31H,9-10,13H2,1-4H3,(H,26,30)
• InChIKey: VUCXYGVLCQYJCE-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 155129137) is 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CON(C)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)cnc3c2)c(F)c1.

What is the InChIKey of 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is VUCXYGVLCQYJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O6S/c1-23(22(30)26-31,35(4,32)33)9-10-28-14-25-20-12-16(6-8-18(20)21(28)29)17-7-5-15(11-19(17)24)13-27(2)34-3/h5-8,11-12,14,31H,9-10,13H2,1-4H3,(H,26,30).

What are the key properties of 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 506.56 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 155129137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).