(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C25H29FN4O5S — CID 160620475

About (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 160620475) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 160620475
• Molecular Formula: C25H29FN4O5S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.18
• IUPAC Name: (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: CN(Cc1ccc(-c2ccc3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1F)C1CC1
• InChI: InChI=1S/C25H29FN4O5S/c1-25(24(32)28-33,36(3,34)35)10-11-30-15-27-22-13-17(6-9-20(22)23(30)31)16-4-5-18(21(26)12-16)14-29(2)19-7-8-19/h4-6,9,12-13,15,19,33H,7-8,10-11,14H2,1-3H3,(H,28,32)/t25-/m0/s1
• InChIKey: RGQDGVPXVOQZCT-VWLOTQADSA-N
• XLogP: 2.50
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 160620475) is (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CN(Cc1ccc(-c2ccc3c(=O)n(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cnc3c2)cc1F)C1CC1.

What is the InChIKey of (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is RGQDGVPXVOQZCT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-25(24(32)28-33,36(3,34)35)10-11-30-15-27-22-13-17(6-9-20(22)23(30)31)16-4-5-18(21(26)12-16)14-29(2)19-7-8-19/h4-6,9,12-13,15,19,33H,7-8,10-11,14H2,1-3H3,(H,28,32)/t25-/m0/s1.

What are the key properties of (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 516.60 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 160620475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).