3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one

C18H19FN2O4 — CID 162673412

IUPAC3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C18H19FN2O4/c1-13-18(16(22)5-10-24-13)25-12-17(23)21-8-6-20(7-9-21)15-4-2-3-14(19)11-15/h2-5,10-11H,6-9,12H2,1H3
InChIKeyNIOAEKZUVKJCKX-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.81
Rot. Bonds4

About 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one

3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one (PubChem CID 162673412) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
PubChem CID162673412
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C18H19FN2O4/c1-13-18(16(22)5-10-24-13)25-12-17(23)21-8-6-20(7-9-21)15-4-2-3-14(19)11-15/h2-5,10-11H,6-9,12H2,1H3
InChIKeyNIOAEKZUVKJCKX-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetonitrile
CID 7178484
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24686035
1-(4-fluorophenyl)-3-morpholin-4-yl-2H-pyrrol-5-one
CID 10199128
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2121211
N-cyclohexyl-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178338
N,N-diethyl-2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 7178389
N-methyl-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 7178516
N-isopropyl-2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetamide
CID 7178544
2-[(6-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N,N-diethylacetamide
CID 16810505
2-[(6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]-N-phenylacetamide
CID 18575662
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 18575699
N-(4-fluorophenyl)-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 18575725

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one (CID 162673412) is 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCC(=O)N1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The InChIKey is NIOAEKZUVKJCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-13-18(16(22)5-10-24-13)25-12-17(23)21-8-6-20(7-9-21)15-4-2-3-14(19)11-15/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one has a molecular weight of 346.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 162673412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).