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

C21H25FN2O5S — CID 135152043

IUPAC2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C21H25FN2O5S/c1-30(26,27)24-6-4-15(5-7-24)13-29-21-14-28-19(9-20(21)25)12-23-10-16-2-3-18(22)8-17(16)11-23/h2-3,8-9,14-15H,4-7,10-13H2,1H3
InChIKeyGHRMJUUOPMLBPY-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.35
Rot. Bonds6

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

2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 135152043) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID135152043
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C21H25FN2O5S/c1-30(26,27)24-6-4-15(5-7-24)13-29-21-14-28-19(9-20(21)25)12-23-10-16-2-3-18(22)8-17(16)11-23/h2-3,8-9,14-15H,4-7,10-13H2,1H3
InChIKeyGHRMJUUOPMLBPY-UHFFFAOYSA-N
XLogP2.35
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 135152043) is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1.
What is the InChIKey of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is GHRMJUUOPMLBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-30(26,27)24-6-4-15(5-7-24)13-29-21-14-28-19(9-20(21)25)12-23-10-16-2-3-18(22)8-17(16)11-23/h2-3,8-9,14-15H,4-7,10-13H2,1H3.
What are the key properties of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 436.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135152043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).