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

C22H20FNO5S — CID 135152170

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)c(F)c1
InChIInChI=1S/C22H20FNO5S/c1-30(26,27)19-7-6-17(20(23)9-19)13-29-22-14-28-18(8-21(22)25)12-24-10-15-4-2-3-5-16(15)11-24/h2-9,14H,10-13H2,1H3
InChIKeyGQEJXRDUUCBYMD-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.28
Rot. Bonds6

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

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one (PubChem CID 135152170) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one
PubChem CID135152170
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one
SMILESCS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)c(F)c1
InChIInChI=1S/C22H20FNO5S/c1-30(26,27)19-7-6-17(20(23)9-19)13-29-22-14-28-18(8-21(22)25)12-24-10-15-4-2-3-5-16(15)11-24/h2-9,14H,10-13H2,1H3
InChIKeyGQEJXRDUUCBYMD-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

Analyze 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one (CID 135152170) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one is CS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)c(F)c1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one?
The InChIKey is GQEJXRDUUCBYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-30(26,27)19-7-6-17(20(23)9-19)13-29-22-14-28-18(8-21(22)25)12-24-10-15-4-2-3-5-16(15)11-24/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-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-(1,3-dihydroisoindol-2-ylmethyl)-5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 135152170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).