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

C22H28FN3O4S — CID 178067329

IUPAC5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
SMILESCn1cc(CN2Cc3ccc(F)cc3C2)cc(OCC2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C22H28FN3O4S/c1-24-11-17(12-25-13-18-3-4-20(23)10-19(18)14-25)9-21(22(24)27)30-15-16-5-7-26(8-6-16)31(2,28)29/h3-4,9-11,16H,5-8,12-15H2,1-2H3
InChIKeyFMIDFGVWFGCVCX-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.09
Rot. Bonds6

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

5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one (PubChem CID 178067329) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
PubChem CID178067329
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
SMILESCn1cc(CN2Cc3ccc(F)cc3C2)cc(OCC2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C22H28FN3O4S/c1-24-11-17(12-25-13-18-3-4-20(23)10-19(18)14-25)9-21(22(24)27)30-15-16-5-7-26(8-6-16)31(2,28)29/h3-4,9-11,16H,5-8,12-15H2,1-2H3
InChIKeyFMIDFGVWFGCVCX-UHFFFAOYSA-N
XLogP2.09
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one?
The IUPAC name of 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one (CID 178067329) is 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one.
What is the SMILES notation for 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one?
The canonical SMILES for 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one is Cn1cc(CN2Cc3ccc(F)cc3C2)cc(OCC2CCN(S(C)(=O)=O)CC2)c1=O.
What is the InChIKey of 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one?
The InChIKey is FMIDFGVWFGCVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-24-11-17(12-25-13-18-3-4-20(23)10-19(18)14-25)9-21(22(24)27)30-15-16-5-7-26(8-6-16)31(2,28)29/h3-4,9-11,16H,5-8,12-15H2,1-2H3.
What are the key properties of 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one?
5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one has a molecular weight of 449.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one is sourced from PubChem (CID 178067329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).