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

C21H22FNO2 — CID 134396449

IUPAC4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C(OCC)c1cc(-c2ccc(C)cc2F)c2c(n1)C1CCC(C2)O1
InChIInChI=1S/C21H22FNO2/c1-4-24-13(3)19-11-16(15-7-5-12(2)9-18(15)22)17-10-14-6-8-20(25-14)21(17)23-19/h5,7,9,11,14,20H,3-4,6,8,10H2,1-2H3
InChIKeyFDCKWVIYJJAASE-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.98
Rot. Bonds4

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

4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 134396449) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID134396449
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C(OCC)c1cc(-c2ccc(C)cc2F)c2c(n1)C1CCC(C2)O1
InChIInChI=1S/C21H22FNO2/c1-4-24-13(3)19-11-16(15-7-5-12(2)9-18(15)22)17-10-14-6-8-20(25-14)21(17)23-19/h5,7,9,11,14,20H,3-4,6,8,10H2,1-2H3
InChIKeyFDCKWVIYJJAASE-UHFFFAOYSA-N
XLogP4.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 134396449) is 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is C=C(OCC)c1cc(-c2ccc(C)cc2F)c2c(n1)C1CCC(C2)O1.
What is the InChIKey of 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FDCKWVIYJJAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-4-24-13(3)19-11-16(15-7-5-12(2)9-18(15)22)17-10-14-6-8-20(25-14)21(17)23-19/h5,7,9,11,14,20H,3-4,6,8,10H2,1-2H3.
What are the key properties of 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 339.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-6-(2-fluoro-4-methylphenyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 134396449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).