(2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C22H22FN3O6S — CID 126689402

About (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126689402) has the molecular formula C22H22FN3O6S and a molecular weight of 475.50 g/mol. Its IUPAC name is (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 126689402
• Molecular Formula: C22H22FN3O6S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.12
• IUPAC Name: (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: C[C@@](CCn1cnc2cc(C#CC#CC3(CO)CC3)c(F)cc2c1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C22H22FN3O6S/c1-21(20(29)25-30,33(2,31)32)9-10-26-14-24-18-11-15(17(23)12-16(18)19(26)28)5-3-4-6-22(13-27)7-8-22/h11-12,14,27,30H,7-10,13H2,1-2H3,(H,25,29)/t21-/m1/s1
• InChIKey: DKQKCGOPCUIRLF-OAQYLSRUSA-N
• XLogP: 0.36
• TPSA: 138.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 126689402) is (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1cnc2cc(C#CC#CC3(CO)CC3)c(F)cc2c1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is DKQKCGOPCUIRLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22FN3O6S/c1-21(20(29)25-30,33(2,31)32)9-10-26-14-24-18-11-15(17(23)12-16(18)19(26)28)5-3-4-6-22(13-27)7-8-22/h11-12,14,27,30H,7-10,13H2,1-2H3,(H,25,29)/t21-/m1/s1.

What are the key properties of (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

(2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 475.50 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126689402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).