1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone

C15H15FN4O2 — CID 155797789

IUPAC1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2O[C@@H]2[C@@H](n2cc(-c3cccc(F)c3)nn2)C1
InChIInChI=1S/C15H15FN4O2/c1-9(21)19-7-13(15-14(8-19)22-15)20-6-12(17-18-20)10-3-2-4-11(16)5-10/h2-6,13-15H,7-8H2,1H3/t13-,14-,15+/m0/s1
InChIKeyIFKGXFKGIWYIMP-SOUVJXGZSA-N
MW302.31 g/mol
LogP1.25
Rot. Bonds2

About 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone

1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone (PubChem CID 155797789) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone
PubChem CID155797789
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2O[C@@H]2[C@@H](n2cc(-c3cccc(F)c3)nn2)C1
InChIInChI=1S/C15H15FN4O2/c1-9(21)19-7-13(15-14(8-19)22-15)20-6-12(17-18-20)10-3-2-4-11(16)5-10/h2-6,13-15H,7-8H2,1H3/t13-,14-,15+/m0/s1
InChIKeyIFKGXFKGIWYIMP-SOUVJXGZSA-N
XLogP1.25
TPSA63.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone (CID 155797789) is 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone is CC(=O)N1C[C@@H]2O[C@@H]2[C@@H](n2cc(-c3cccc(F)c3)nn2)C1.
What is the InChIKey of 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone?
The InChIKey is IFKGXFKGIWYIMP-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-9(21)19-7-13(15-14(8-19)22-15)20-6-12(17-18-20)10-3-2-4-11(16)5-10/h2-6,13-15H,7-8H2,1H3/t13-,14-,15+/m0/s1.
What are the key properties of 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone?
1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone has a molecular weight of 302.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone is sourced from PubChem (CID 155797789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).