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

C22H19F2NO5S — CID 135152111

IUPAC2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4cc(F)c(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C22H19F2NO5S/c1-31(27,28)18-4-2-14(3-5-18)12-30-22-13-29-17(8-21(22)26)11-25-9-15-6-19(23)20(24)7-16(15)10-25/h2-8,13H,9-12H2,1H3
InChIKeyZKMPRQIFWKDYIX-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.42
Rot. Bonds6

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

2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one (PubChem CID 135152111) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one
PubChem CID135152111
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4cc(F)c(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C22H19F2NO5S/c1-31(27,28)18-4-2-14(3-5-18)12-30-22-13-29-17(8-21(22)26)11-25-9-15-6-19(23)20(24)7-16(15)10-25/h2-8,13H,9-12H2,1H3
InChIKeyZKMPRQIFWKDYIX-UHFFFAOYSA-N
XLogP3.42
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.42
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-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one (CID 135152111) is 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one is CS(=O)(=O)c1ccc(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-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
The InChIKey is ZKMPRQIFWKDYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c1-31(27,28)18-4-2-14(3-5-18)12-30-22-13-29-17(8-21(22)26)11-25-9-15-6-19(23)20(24)7-16(15)10-25/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one has a molecular weight of 447.46 g/mol, XLogP of 3.42, 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-[(4-methylsulfonylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 135152111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).