(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

C15H15FN2O — CID 66560678

IUPAC(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESCCO/N=C1\C=C(C#Cc2ccccn2)CCC1[18F]
InChIInChI=1S/C15H15FN2O/c1-2-19-18-15-11-12(7-9-14(15)16)6-8-13-5-3-4-10-17-13/h3-5,10-11,14H,2,7,9H2,1H3/b18-15+/i16-1
InChIKeyOXITTWFVOBVMDI-FHOZSBADSA-N
MW257.30 g/mol
LogP2.88
Rot. Bonds2

About (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 66560678) has the molecular formula C15H15FN2O and a molecular weight of 257.30 g/mol. Its IUPAC name is (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID66560678
Molecular FormulaC15H15FN2O
Molecular Weight257.30 g/mol
Exact Mass257.12
IUPAC Name(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESCCO/N=C1\C=C(C#Cc2ccccn2)CCC1[18F]
InChIInChI=1S/C15H15FN2O/c1-2-19-18-15-11-12(7-9-14(15)16)6-8-13-5-3-4-10-17-13/h3-5,10-11,14H,2,7,9H2,1H3/b18-15+/i16-1
InChIKeyOXITTWFVOBVMDI-FHOZSBADSA-N
XLogP2.88
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 66560678) is (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is CCO/N=C1\C=C(C#Cc2ccccn2)CCC1[18F].
What is the InChIKey of (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is OXITTWFVOBVMDI-FHOZSBADSA-N. The full InChI is InChI=1S/C15H15FN2O/c1-2-19-18-15-11-12(7-9-14(15)16)6-8-13-5-3-4-10-17-13/h3-5,10-11,14H,2,7,9H2,1H3/b18-15+/i16-1.
What are the key properties of (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 257.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-6-(18F)fluoro-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 66560678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).