2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one

C21H23FN2O5S — CID 135152046

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)=C(F)C1
InChIInChI=1S/C21H23FN2O5S/c1-30(26,27)24-7-6-17(19(22)12-24)13-29-21-14-28-18(8-20(21)25)11-23-9-15-4-2-3-5-16(15)10-23/h2-5,8,14H,6-7,9-13H2,1H3
InChIKeyJINYBHQFFJHDJZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.42
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one (PubChem CID 135152046) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one
PubChem CID135152046
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)=C(F)C1
InChIInChI=1S/C21H23FN2O5S/c1-30(26,27)24-7-6-17(19(22)12-24)13-29-21-14-28-18(8-20(21)25)11-23-9-15-4-2-3-5-16(15)10-23/h2-5,8,14H,6-7,9-13H2,1H3
InChIKeyJINYBHQFFJHDJZ-UHFFFAOYSA-N
XLogP2.42
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one (CID 135152046) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)=C(F)C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one?
The InChIKey is JINYBHQFFJHDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-30(26,27)24-7-6-17(19(22)12-24)13-29-21-14-28-18(8-20(21)25)11-23-9-15-4-2-3-5-16(15)10-23/h2-5,8,14H,6-7,9-13H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one has a molecular weight of 434.49 g/mol, XLogP of 2.42, 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-[(5-fluoro-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135152046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).