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

C18H18FN3O3 — CID 146243049

IUPAC3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
SMILESO=CCCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C18H18FN3O3/c19-13-3-5-15(6-4-13)22-8-14(2-1-7-23)20-16(17(22)24)21-9-18(10-21)11-25-12-18/h3-8H,1-2,9-12H2
InChIKeyMLPKWFHNJYEPRP-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.34
Rot. Bonds5

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

3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal (PubChem CID 146243049) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
PubChem CID146243049
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
SMILESO=CCCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C18H18FN3O3/c19-13-3-5-15(6-4-13)22-8-14(2-1-7-23)20-16(17(22)24)21-9-18(10-21)11-25-12-18/h3-8H,1-2,9-12H2
InChIKeyMLPKWFHNJYEPRP-UHFFFAOYSA-N
XLogP1.34
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-Fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146243015
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanal
CID 146243040
4-[4-(4-Fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243047
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
(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
3-[4-(4-Fluorophenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanal
CID 146251810
Tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146251842
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
3-[4-(4-Fluorophenyl)-6-(1,5-oxazocan-5-yl)-5-oxopyrazin-2-yl]propanal
CID 156284703
5-(3-Aminopropyl)-1-(4-fluorophenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazin-2-one
CID 170123763
3-[4-(4-Fluorophenyl)-6-(4-methylsulfanylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 153363078

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal (CID 146243049) is 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal is O=CCCc1cn(-c2ccc(F)cc2)c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
The InChIKey is MLPKWFHNJYEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-13-3-5-15(6-4-13)22-8-14(2-1-7-23)20-16(17(22)24)21-9-18(10-21)11-25-12-18/h3-8H,1-2,9-12H2.
What are the key properties of 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal?
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal has a molecular weight of 343.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal is sourced from PubChem (CID 146243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).