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

C18H16FN3O4 — CID 146243102

IUPAC(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C18H16FN3O4/c19-12-1-4-14(5-2-12)22-7-13(3-6-15(23)24)20-16(17(22)25)21-8-18(9-21)10-26-11-18/h1-7H,8-11H2,(H,23,24)/b6-3+
InChIKeyIWIPJBYSESWVRK-ZZXKWVIFSA-N
MW357.34 g/mol
LogP1.31
Rot. Bonds4

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

(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid (PubChem CID 146243102) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
PubChem CID146243102
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C18H16FN3O4/c19-12-1-4-14(5-2-12)22-7-13(3-6-15(23)24)20-16(17(22)25)21-8-18(9-21)10-26-11-18/h1-7H,8-11H2,(H,23,24)/b6-3+
InChIKeyIWIPJBYSESWVRK-ZZXKWVIFSA-N
XLogP1.31
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146252072
(E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoic acid
CID 156273341
5-(3-Aminopropyl)-1-(4-fluorophenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 170123763
(E)-3-[4-(4-methylsulfonylphenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242953
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 (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The InChIKey is IWIPJBYSESWVRK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H16FN3O4/c19-12-1-4-14(5-2-12)22-7-13(3-6-15(23)24)20-16(17(22)25)21-8-18(9-21)10-26-11-18/h1-7H,8-11H2,(H,23,24)/b6-3+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid has a molecular weight of 357.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 146243102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).