ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate

C20H22FN3O4 — CID 146243061

IUPACethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C20H22FN3O4/c1-2-28-17(25)8-5-15-9-24(16-6-3-14(21)4-7-16)19(26)18(22-15)23-10-20(11-23)12-27-13-20/h3-4,6-7,9H,2,5,8,10-13H2,1H3
InChIKeyHBCXAFUEWHIILJ-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.70
Rot. Bonds6

About ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate

ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (PubChem CID 146243061) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
PubChem CID146243061
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Nameethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C20H22FN3O4/c1-2-28-17(25)8-5-15-9-24(16-6-3-14(21)4-7-16)19(26)18(22-15)23-10-20(11-23)12-27-13-20/h3-4,6-7,9H,2,5,8,10-13H2,1H3
InChIKeyHBCXAFUEWHIILJ-UHFFFAOYSA-N
XLogP1.70
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate with MolForge

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Related Compounds

4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoic acid
CID 146242961
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
3-[4-(4-Fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 146243054
(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146243102
Tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146251842
Ethyl 3-[4-(4-fluorophenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanoate
CID 146251931
Ethyl 3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoate
CID 146252068
ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146252072
Tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146252139
3-[4-(4-Fluorophenyl)-6-(1,5-oxazocan-5-yl)-5-oxopyrazin-2-yl]propanal
CID 156284703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate (CID 146243061) is ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is CCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
The InChIKey is HBCXAFUEWHIILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-2-28-17(25)8-5-15-9-24(16-6-3-14(21)4-7-16)19(26)18(22-15)23-10-20(11-23)12-27-13-20/h3-4,6-7,9H,2,5,8,10-13H2,1H3.
What are the key properties of ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate?
ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate has a molecular weight of 387.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate is sourced from PubChem (CID 146243061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).