3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one

C28H23FN4O7S — CID 138651425

About 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one

3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one (PubChem CID 138651425) has the molecular formula C28H23FN4O7S and a molecular weight of 578.58 g/mol. Its IUPAC name is 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one
• PubChem CID: 138651425
• Molecular Formula: C28H23FN4O7S
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.13
• IUPAC Name: 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCCn2c(=O)oc3ccccc32)n1
• InChI: InChI=1S/C28H23FN4O7S/c1-17-11-21(19-13-20(29)26(34)32(15-19)14-18-7-8-24-25(12-18)39-16-38-24)31-27(30-17)41(36,37)10-4-9-33-22-5-2-3-6-23(22)40-28(33)35/h2-3,5-8,11-13,15H,4,9-10,14,16H2,1H3
• InChIKey: RJOFRBIYGDIIES-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 135.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one (CID 138651425) is 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCCn2c(=O)oc3ccccc32)n1.

What is the InChIKey of 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one?

The InChIKey is RJOFRBIYGDIIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O7S/c1-17-11-21(19-13-20(29)26(34)32(15-19)14-18-7-8-24-25(12-18)39-16-38-24)31-27(30-17)41(36,37)10-4-9-33-22-5-2-3-6-23(22)40-28(33)35/h2-3,5-8,11-13,15H,4,9-10,14,16H2,1H3.

What are the key properties of 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one?

3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one has a molecular weight of 578.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 138651425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).