ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate

C18H22FNO2 — CID 22091341

IUPACethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C18H22FNO2/c1-3-22-18(21)16(19)12(2)15-10-13-6-4-8-20-9-5-7-14(11-15)17(13)20/h10-11H,3-9H2,1-2H3/b16-12+
InChIKeyOTEWFKJPGCRTSJ-FOWTUZBSSA-N
MW303.38 g/mol
LogP3.65
Rot. Bonds3

About ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate

ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate (PubChem CID 22091341) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate
PubChem CID22091341
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Nameethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C18H22FNO2/c1-3-22-18(21)16(19)12(2)15-10-13-6-4-8-20-9-5-7-14(11-15)17(13)20/h10-11H,3-9H2,1-2H3/b16-12+
InChIKeyOTEWFKJPGCRTSJ-FOWTUZBSSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate (CID 22091341) is ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C(/C)c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate?
The InChIKey is OTEWFKJPGCRTSJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-3-22-18(21)16(19)12(2)15-10-13-6-4-8-20-9-5-7-14(11-15)17(13)20/h10-11H,3-9H2,1-2H3/b16-12+.
What are the key properties of ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate?
ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate has a molecular weight of 303.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 22091341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).