methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate

C23H27FN2O6 — CID 46103421

IUPACmethyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C23H27FN2O6/c1-30-23(29)7-3-6-22(28)26-10-8-25(9-11-26)14-19-13-20(27)21(16-31-19)32-15-17-4-2-5-18(24)12-17/h2,4-5,12-13,16H,3,6-11,14-15H2,1H3
InChIKeyNMYKMBZLRHZGKN-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.35
Rot. Bonds9

About methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate

methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 46103421) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate
PubChem CID46103421
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Namemethyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C23H27FN2O6/c1-30-23(29)7-3-6-22(28)26-10-8-25(9-11-26)14-19-13-20(27)21(16-31-19)32-15-17-4-2-5-18(24)12-17/h2,4-5,12-13,16H,3,6-11,14-15H2,1H3
InChIKeyNMYKMBZLRHZGKN-UHFFFAOYSA-N
XLogP2.35
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate with MolForge

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Related Compounds

ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperazine-1-carboxylate
CID 42227175
5-((4-fluorobenzyl)oxy)-2-(4-methylpiperidine-1-carbonyl)-4H-pyran-4-one
CID 42227168
2-(4-acetylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-4H-pyran-4-one
CID 42227276
ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxamido)piperidine-1-carboxylate
CID 42227292
1-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperidine-4-carboxamide
CID 42227297
Ethyl 1-(5-((4-fluorobenzyl)oxy)-1-methyl-4-oxo-1,4-dihydropyridine-2-carbonyl)piperidine-4-carboxylate
CID 42441035
5-[(3,5-Dimethylphenyl)methoxy]-2-{[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083925
Methyl 8-[4-({5-[(4-fluorophenyl)methoxy]-4-oxo-4H-pyran-2-YL}methyl)piperazin-1-YL]-8-oxooctanoate
CID 46083981
5-[(4-Fluorophenyl)methoxy]-2-{[4-(3-phenylpropanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083982
5-[(4-Fluorophenyl)methoxy]-2-{[4-(undec-10-enoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083990
5-[(4-Fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
CID 46083991
2-{[4-(2-Ethylbutanoyl)piperazin-1-YL]methyl}-5-[(4-fluorophenyl)methoxy]-4H-pyran-4-one
CID 46083992

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate (CID 46103421) is methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1.
What is the InChIKey of methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is NMYKMBZLRHZGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-30-23(29)7-3-6-22(28)26-10-8-25(9-11-26)14-19-13-20(27)21(16-31-19)32-15-17-4-2-5-18(24)12-17/h2,4-5,12-13,16H,3,6-11,14-15H2,1H3.
What are the key properties of methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate?
methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 446.48 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 46103421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).