2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C21H24F2N2O5S — CID 135152081

IUPAC2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4cc(F)c(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C21H24F2N2O5S/c1-31(27,28)25-4-2-14(3-5-25)12-30-21-13-29-17(8-20(21)26)11-24-9-15-6-18(22)19(23)7-16(15)10-24/h6-8,13-14H,2-5,9-12H2,1H3
InChIKeyVALLCBWFKVMITH-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.48
Rot. Bonds6

About 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 135152081) has the molecular formula C21H24F2N2O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID135152081
Molecular FormulaC21H24F2N2O5S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Name2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4cc(F)c(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C21H24F2N2O5S/c1-31(27,28)25-4-2-14(3-5-25)12-30-21-13-29-17(8-20(21)26)11-24-9-15-6-18(22)19(23)7-16(15)10-24/h6-8,13-14H,2-5,9-12H2,1H3
InChIKeyVALLCBWFKVMITH-UHFFFAOYSA-N
XLogP2.48
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 135152081) is 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(CN3Cc4cc(F)c(F)cc4C3)cc2=O)CC1.
What is the InChIKey of 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is VALLCBWFKVMITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5S/c1-31(27,28)25-4-2-14(3-5-25)12-30-21-13-29-17(8-20(21)26)11-24-9-15-6-18(22)19(23)7-16(15)10-24/h6-8,13-14H,2-5,9-12H2,1H3.
What are the key properties of 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 454.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135152081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).