ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate

C20H23FN2O5 — CID 7178478

IUPACethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
SMILESCCOC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C20H23FN2O5/c1-2-26-20(25)14-28-19-13-27-17(11-18(19)24)12-22-7-9-23(10-8-22)16-5-3-15(21)4-6-16/h3-6,11,13H,2,7-10,12,14H2,1H3
InChIKeyGSTRRSNPQRMZIH-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.04
Rot. Bonds7

About ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate

ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate (PubChem CID 7178478) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
PubChem CID7178478
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Nameethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate
SMILESCCOC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C20H23FN2O5/c1-2-26-20(25)14-28-19-13-27-17(11-18(19)24)12-22-7-9-23(10-8-22)16-5-3-15(21)4-6-16/h3-6,11,13H,2,7-10,12,14H2,1H3
InChIKeyGSTRRSNPQRMZIH-UHFFFAOYSA-N
XLogP2.04
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate (CID 7178478) is ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate is CCOC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O.
What is the InChIKey of ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
The InChIKey is GSTRRSNPQRMZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-2-26-20(25)14-28-19-13-27-17(11-18(19)24)12-22-7-9-23(10-8-22)16-5-3-15(21)4-6-16/h3-6,11,13H,2,7-10,12,14H2,1H3.
What are the key properties of ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate?
ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate has a molecular weight of 390.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetate is sourced from PubChem (CID 7178478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).