2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one

C23H25FN2O4 — CID 135151861

IUPAC2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCCC(=O)N1CCC(COc2coc(Cn3cc4ccc(F)cc4c3)cc2=O)CC1
InChIInChI=1S/C23H25FN2O4/c1-2-23(28)26-7-5-16(6-8-26)14-30-22-15-29-20(10-21(22)27)13-25-11-17-3-4-19(24)9-18(17)12-25/h3-4,9-12,15-16H,2,5-8,13-14H2,1H3
InChIKeyHLCFUIXLEDCKTR-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.81
Rot. Bonds6

About 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one

2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 135151861) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID135151861
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCCC(=O)N1CCC(COc2coc(Cn3cc4ccc(F)cc4c3)cc2=O)CC1
InChIInChI=1S/C23H25FN2O4/c1-2-23(28)26-7-5-16(6-8-26)14-30-22-15-29-20(10-21(22)27)13-25-11-17-3-4-19(24)9-18(17)12-25/h3-4,9-12,15-16H,2,5-8,13-14H2,1H3
InChIKeyHLCFUIXLEDCKTR-UHFFFAOYSA-N
XLogP3.81
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one (CID 135151861) is 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one is CCC(=O)N1CCC(COc2coc(Cn3cc4ccc(F)cc4c3)cc2=O)CC1.
What is the InChIKey of 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is HLCFUIXLEDCKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-2-23(28)26-7-5-16(6-8-26)14-30-22-15-29-20(10-21(22)27)13-25-11-17-3-4-19(24)9-18(17)12-25/h3-4,9-12,15-16H,2,5-8,13-14H2,1H3.
What are the key properties of 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one?
2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 412.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135151861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).