4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C22H24FNO2 — CID 142316479

IUPAC4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C(OCC)c1cc(-c2ccc(CC)cc2F)c2c(n1)C1CCC(C2)O1
InChIInChI=1S/C22H24FNO2/c1-4-14-6-8-16(19(23)10-14)17-12-20(13(3)25-5-2)24-22-18(17)11-15-7-9-21(22)26-15/h6,8,10,12,15,21H,3-5,7,9,11H2,1-2H3
InChIKeyGGWQWBHEWSKNLL-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.23
Rot. Bonds5

About 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 142316479) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID142316479
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C(OCC)c1cc(-c2ccc(CC)cc2F)c2c(n1)C1CCC(C2)O1
InChIInChI=1S/C22H24FNO2/c1-4-14-6-8-16(19(23)10-14)17-12-20(13(3)25-5-2)24-22-18(17)11-15-7-9-21(22)26-15/h6,8,10,12,15,21H,3-5,7,9,11H2,1-2H3
InChIKeyGGWQWBHEWSKNLL-UHFFFAOYSA-N
XLogP5.23
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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7,7-dimethyl-2,4-diphenyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine
CID 1903644
3-methyl-6-(4-methylphenyl)-3-phenyl-4-(trifluoromethyl)-1H-furo[3,4-c]pyridine
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4-(1,4-Dioxan-2-yl)-6-fluoro-2-methylquinoline
CID 146169874
3-Cyclopropyl-1-(1,4-dioxan-2-yl)-7-fluoroisoquinoline
CID 164666735
Quinoline, 4-methyl-2-(tetrahydro-2-furanyl)-
CID 11830784
4-Methyl-2-(oxan-2-yl)quinoline
CID 141755689
2-Fluoro-3-(methoxymethyl)-6-[4-(4-methylcyclohexyl)phenyl]pyridine
CID 20591686
2-Fluoro-6-(methoxymethyl)-3-(4-methylcyclohexyl)pyridine
CID 20591687
[4-(4-Fluorophenyl)-6-(1-methoxyethyl)-5-pentyl-2-propan-2-yl-3-pyridinyl]methanol
CID 22004989

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 142316479) is 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is C=C(OCC)c1cc(-c2ccc(CC)cc2F)c2c(n1)C1CCC(C2)O1.
What is the InChIKey of 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is GGWQWBHEWSKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-4-14-6-8-16(19(23)10-14)17-12-20(13(3)25-5-2)24-22-18(17)11-15-7-9-21(22)26-15/h6,8,10,12,15,21H,3-5,7,9,11H2,1-2H3.
What are the key properties of 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 353.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-6-(4-ethyl-2-fluorophenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 142316479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).