3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one

C26H23FN2O6S — CID 10185869

About 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one

3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one (PubChem CID 10185869) has the molecular formula C26H23FN2O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one
• PubChem CID: 10185869
• Molecular Formula: C26H23FN2O6S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.13
• IUPAC Name: 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one
• SMILES: COc1ccc2c(c1)oc(=O)n2C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O
• InChI: InChI=1S/C26H23FN2O6S/c1-34-17-10-12-21-23(15-17)35-26(31)29(21)22-7-5-13-28(25(22)30)20-11-9-16(14-19(20)27)18-6-3-4-8-24(18)36(2,32)33/h3-4,6,8-12,14-15,22H,5,7,13H2,1-2H3
• InChIKey: PFVCDPMZMISGLP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one?

The IUPAC name of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one (CID 10185869) is 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one is COc1ccc2c(c1)oc(=O)n2C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O.

What is the InChIKey of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one?

The InChIKey is PFVCDPMZMISGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6S/c1-34-17-10-12-21-23(15-17)35-26(31)29(21)22-7-5-13-28(25(22)30)20-11-9-16(14-19(20)27)18-6-3-4-8-24(18)36(2,32)33/h3-4,6,8-12,14-15,22H,5,7,13H2,1-2H3.

What are the key properties of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one?

3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one has a molecular weight of 510.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-6-methoxy-1,3-benzoxazol-2-one is sourced from PubChem (CID 10185869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).