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

C21H25FN3O4+ — CID 7178576

IUPAC2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3F)CC2)cc1=O
InChIInChI=1S/C21H24FN3O4/c1-2-7-23-21(27)15-29-20-14-28-16(12-19(20)26)13-24-8-10-25(11-9-24)18-6-4-3-5-17(18)22/h2-6,12,14H,1,7-11,13,15H2,(H,23,27)/p+1
InChIKeyVZADAAUFQWKJON-UHFFFAOYSA-O
MW402.45 g/mol
LogP0.37
Rot. Bonds8

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

2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide (PubChem CID 7178576) has the molecular formula C21H25FN3O4+ and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
PubChem CID7178576
Molecular FormulaC21H25FN3O4+
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3F)CC2)cc1=O
InChIInChI=1S/C21H24FN3O4/c1-2-7-23-21(27)15-29-20-14-28-16(12-19(20)26)13-24-8-10-25(11-9-24)18-6-4-3-5-17(18)22/h2-6,12,14H,1,7-11,13,15H2,(H,23,27)/p+1
InChIKeyVZADAAUFQWKJON-UHFFFAOYSA-O
XLogP0.37
TPSA76.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178584
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178353
N-cyclopentyl-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 18575688
N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7293016
2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16822777
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162930
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 44963129
5-[(2-fluorophenyl)methoxy]-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]pyran-4-one
CID 7178644
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The IUPAC name of 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide (CID 7178576) is 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The canonical SMILES for 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide is C=CCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3F)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The InChIKey is VZADAAUFQWKJON-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O4/c1-2-7-23-21(27)15-29-20-14-28-16(12-19(20)26)13-24-8-10-25(11-9-24)18-6-4-3-5-17(18)22/h2-6,12,14H,1,7-11,13,15H2,(H,23,27)/p+1.
What are the key properties of 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide has a molecular weight of 402.45 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide is sourced from PubChem (CID 7178576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).