(E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

C18H14FN3O — CID 46237427

IUPAC(E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESFc1cccc(O/N=C2/C=C(C#Cc3ccccn3)CCC2)n1
InChIInChI=1S/C18H14FN3O/c19-17-8-4-9-18(21-17)23-22-16-7-3-5-14(13-16)10-11-15-6-1-2-12-20-15/h1-2,4,6,8-9,12-13H,3,5,7H2/b22-16+
InChIKeyMVQLXHSMBRBVJT-CJLVFECKSA-N
MW307.33 g/mol
LogP3.51
Rot. Bonds2

About (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

(E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 46237427) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID46237427
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name(E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESFc1cccc(O/N=C2/C=C(C#Cc3ccccn3)CCC2)n1
InChIInChI=1S/C18H14FN3O/c19-17-8-4-9-18(21-17)23-22-16-7-3-5-14(13-16)10-11-15-6-1-2-12-20-15/h1-2,4,6,8-9,12-13H,3,5,7H2/b22-16+
InChIKeyMVQLXHSMBRBVJT-CJLVFECKSA-N
XLogP3.51
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 46237427) is (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is Fc1cccc(O/N=C2/C=C(C#Cc3ccccn3)CCC2)n1.
What is the InChIKey of (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is MVQLXHSMBRBVJT-CJLVFECKSA-N. The full InChI is InChI=1S/C18H14FN3O/c19-17-8-4-9-18(21-17)23-22-16-7-3-5-14(13-16)10-11-15-6-1-2-12-20-15/h1-2,4,6,8-9,12-13H,3,5,7H2/b22-16+.
What are the key properties of (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 307.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-fluoro-2-pyridinyl)oxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 46237427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).