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

C20H20FN3O4 — CID 146252072

IUPACethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C20H20FN3O4/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/h3-9H,2,10-13H2,1H3/b8-5+
InChIKeyKQSAMMGMBMDYJY-VMPITWQZSA-N
MW385.40 g/mol
LogP1.78
Rot. Bonds5

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

ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate (PubChem CID 146252072) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
PubChem CID146252072
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nameethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C20H20FN3O4/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/h3-9H,2,10-13H2,1H3/b8-5+
InChIKeyKQSAMMGMBMDYJY-VMPITWQZSA-N
XLogP1.78
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
Ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243061
4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243065
(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
ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate
CID 146251807
tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251953
ethyl (E)-3-[4-(4-fluorophenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]prop-2-enoate
CID 156285247
5-(3-Aminopropyl)-1-(4-fluorophenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 170123763
ethyl (E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251921
Ethane;ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 153363059
1-(4-Fluorophenyl)-5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one;methane
CID 153363093

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The IUPAC name of 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) is ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The InChIKey is KQSAMMGMBMDYJY-VMPITWQZSA-N. The full InChI is InChI=1S/C20H20FN3O4/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/h3-9H,2,10-13H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate has a molecular weight of 385.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 146252072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).