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

C23H27FN2O5S — CID 135151984

IUPAC5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(F)cc3C2)occ1OCC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C23H27FN2O5S/c24-19-2-1-17-11-25(12-18(17)9-19)13-20-10-22(27)23(15-30-20)31-14-16-5-7-26(8-6-16)32(28,29)21-3-4-21/h1-2,9-10,15-16,21H,3-8,11-14H2
InChIKeyPHSQGIXDBYTYQD-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.88
Rot. Bonds7

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

5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (PubChem CID 135151984) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
PubChem CID135151984
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(F)cc3C2)occ1OCC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C23H27FN2O5S/c24-19-2-1-17-11-25(12-18(17)9-19)13-20-10-22(27)23(15-30-20)31-14-16-5-7-26(8-6-16)32(28,29)21-3-4-21/h1-2,9-10,15-16,21H,3-8,11-14H2
InChIKeyPHSQGIXDBYTYQD-UHFFFAOYSA-N
XLogP2.88
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (CID 135151984) is 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is O=c1cc(CN2Cc3ccc(F)cc3C2)occ1OCC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The InChIKey is PHSQGIXDBYTYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c24-19-2-1-17-11-25(12-18(17)9-19)13-20-10-22(27)23(15-30-20)31-14-16-5-7-26(8-6-16)32(28,29)21-3-4-21/h1-2,9-10,15-16,21H,3-8,11-14H2.
What are the key properties of 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one has a molecular weight of 462.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is sourced from PubChem (CID 135151984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).