2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide

C19H22FN3O4 — CID 7178520

IUPAC2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C19H22FN3O4/c1-21-19(25)13-27-18-12-26-16(10-17(18)24)11-22-6-8-23(9-7-22)15-4-2-14(20)3-5-15/h2-5,10,12H,6-9,11,13H2,1H3,(H,21,25)
InChIKeyVDLHHAGLKASGAV-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.23
Rot. Bonds6

About 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide

2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide (PubChem CID 7178520) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide
PubChem CID7178520
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C19H22FN3O4/c1-21-19(25)13-27-18-12-26-16(10-17(18)24)11-22-6-8-23(9-7-22)15-4-2-14(20)3-5-15/h2-5,10,12H,6-9,11,13H2,1H3,(H,21,25)
InChIKeyVDLHHAGLKASGAV-UHFFFAOYSA-N
XLogP1.23
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide (CID 7178520) is 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide is CNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide?
The InChIKey is VDLHHAGLKASGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-21-19(25)13-27-18-12-26-16(10-17(18)24)11-22-6-8-23(9-7-22)15-4-2-14(20)3-5-15/h2-5,10,12H,6-9,11,13H2,1H3,(H,21,25).
What are the key properties of 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide?
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide has a molecular weight of 375.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 7178520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).