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

C22H20FNO5S — CID 135152321

IUPAC2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C22H20FNO5S/c1-30(26,27)20-6-2-15(3-7-20)13-29-22-14-28-19(9-21(22)25)12-24-10-16-4-5-18(23)8-17(16)11-24/h2-9,14H,10-13H2,1H3
InChIKeyASYVXTDYJLWNBB-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.28
Rot. Bonds6

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

2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one (PubChem CID 135152321) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one
PubChem CID135152321
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C22H20FNO5S/c1-30(26,27)20-6-2-15(3-7-20)13-29-22-14-28-19(9-21(22)25)12-24-10-16-4-5-18(23)8-17(16)11-24/h2-9,14H,10-13H2,1H3
InChIKeyASYVXTDYJLWNBB-UHFFFAOYSA-N
XLogP3.28
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.28
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-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one (CID 135152321) is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one is CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1.
What is the InChIKey of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
The InChIKey is ASYVXTDYJLWNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-30(26,27)20-6-2-15(3-7-20)13-29-22-14-28-19(9-21(22)25)12-24-10-16-4-5-18(23)8-17(16)11-24/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one?
2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfonylphenyl)methoxy]pyran-4-one has a molecular weight of 429.47 g/mol, XLogP of 3.28, 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-[(4-methylsulfonylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 135152321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).