2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one

C18H19FN2O4 — CID 70711916

IUPAC2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1=O
InChIInChI=1S/C18H19FN2O4/c1-24-17-12-25-16(10-15(17)22)18(23)21-7-5-20(6-8-21)11-13-3-2-4-14(19)9-13/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyXJNNPDDPRMVFCH-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one

2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one (PubChem CID 70711916) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one
PubChem CID70711916
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one
SMILESCOc1coc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1=O
InChIInChI=1S/C18H19FN2O4/c1-24-17-12-25-16(10-15(17)22)18(23)21-7-5-20(6-8-21)11-13-3-2-4-14(19)9-13/h2-4,9-10,12H,5-8,11H2,1H3
InChIKeyXJNNPDDPRMVFCH-UHFFFAOYSA-N
XLogP1.75
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one (CID 70711916) is 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one is COc1coc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1=O.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one?
The InChIKey is XJNNPDDPRMVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-24-17-12-25-16(10-15(17)22)18(23)21-7-5-20(6-8-21)11-13-3-2-4-14(19)9-13/h2-4,9-10,12H,5-8,11H2,1H3.
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one?
2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one has a molecular weight of 346.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5-methoxypyran-4-one is sourced from PubChem (CID 70711916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).