(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C25H27F2N3O5S — CID 158927434

About (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 158927434) has the molecular formula C25H27F2N3O5S and a molecular weight of 519.57 g/mol. Its IUPAC name is (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 158927434
• Molecular Formula: C25H27F2N3O5S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.16
• IUPAC Name: (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: C[C@@](CCn1cnc2cc(-c3ccc(CCC4CC4)cc3F)c(F)cc2c1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C25H27F2N3O5S/c1-25(24(32)29-33,36(2,34)35)9-10-30-14-28-22-13-18(21(27)12-19(22)23(30)31)17-8-7-16(11-20(17)26)6-5-15-3-4-15/h7-8,11-15,33H,3-6,9-10H2,1-2H3,(H,29,32)/t25-/m1/s1
• InChIKey: JIPUKFMZAPPDKG-RUZDIDTESA-N
• XLogP: 3.38
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 158927434) is (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1cnc2cc(-c3ccc(CCC4CC4)cc3F)c(F)cc2c1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is JIPUKFMZAPPDKG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27F2N3O5S/c1-25(24(32)29-33,36(2,34)35)9-10-30-14-28-22-13-18(21(27)12-19(22)23(30)31)17-8-7-16(11-20(17)26)6-5-15-3-4-15/h7-8,11-15,33H,3-6,9-10H2,1-2H3,(H,29,32)/t25-/m1/s1.

What are the key properties of (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 519.57 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 158927434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).