(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine

C15H15FN2O — CID 10563152

IUPAC(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
SMILESFc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIInChI=1S/C15H15FN2O/c16-14-5-1-3-12(9-14)4-2-8-19-17-15-11-18-7-6-13(15)10-18/h1,3,5,9,13H,6-8,10-11H2/b17-15+
InChIKeyIGNCXXVRIFRQNM-BMRADRMJSA-N
MW258.30 g/mol
LogP1.89
Rot. Bonds2

About (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine

(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine (PubChem CID 10563152) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine.

Molecular Properties

Compound Name(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
PubChem CID10563152
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine
SMILESFc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIInChI=1S/C15H15FN2O/c16-14-5-1-3-12(9-14)4-2-8-19-17-15-11-18-7-6-13(15)10-18/h1,3,5,9,13H,6-8,10-11H2/b17-15+
InChIKeyIGNCXXVRIFRQNM-BMRADRMJSA-N
XLogP1.89
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
The IUPAC name of (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine (CID 10563152) is (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine.
What is the SMILES notation for (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
The canonical SMILES for (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine is Fc1cccc(C#CCO/N=C2\CN3CCC2C3)c1.
What is the InChIKey of (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
The InChIKey is IGNCXXVRIFRQNM-BMRADRMJSA-N. The full InChI is InChI=1S/C15H15FN2O/c16-14-5-1-3-12(9-14)4-2-8-19-17-15-11-18-7-6-13(15)10-18/h1,3,5,9,13H,6-8,10-11H2/b17-15+.
What are the key properties of (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine?
(Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine has a molecular weight of 258.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(3-fluorophenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine is sourced from PubChem (CID 10563152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).