2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one

C20H24FNO3 — CID 56909309

IUPAC2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCCC(CCc3ccc(F)cc3)C2)cc1=O
InChIInChI=1S/C20H24FNO3/c1-24-20-14-25-18(11-19(20)23)13-22-10-2-3-16(12-22)5-4-15-6-8-17(21)9-7-15/h6-9,11,14,16H,2-5,10,12-13H2,1H3
InChIKeyWHXBGWZOCHJDCI-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.63
Rot. Bonds6

About 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one

2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one (PubChem CID 56909309) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one
PubChem CID56909309
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCCC(CCc3ccc(F)cc3)C2)cc1=O
InChIInChI=1S/C20H24FNO3/c1-24-20-14-25-18(11-19(20)23)13-22-10-2-3-16(12-22)5-4-15-6-8-17(21)9-7-15/h6-9,11,14,16H,2-5,10,12-13H2,1H3
InChIKeyWHXBGWZOCHJDCI-UHFFFAOYSA-N
XLogP3.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-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-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one (CID 56909309) is 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one is COc1coc(CN2CCCC(CCc3ccc(F)cc3)C2)cc1=O.
What is the InChIKey of 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is WHXBGWZOCHJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-24-20-14-25-18(11-19(20)23)13-22-10-2-3-16(12-22)5-4-15-6-8-17(21)9-7-15/h6-9,11,14,16H,2-5,10,12-13H2,1H3.
What are the key properties of 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one?
2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 345.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 56909309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).