3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C18H22FN3 — CID 10447474

IUPAC3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIInChI=1S/C18H22FN3/c19-15-8-5-7-14(13-15)18(10-6-11-18)17-21-20-16-9-3-1-2-4-12-22(16)17/h5,7-8,13H,1-4,6,9-12H2
InChIKeyGTBJZZJXCRWFER-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.00
Rot. Bonds2

About 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10447474) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10447474
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIInChI=1S/C18H22FN3/c19-15-8-5-7-14(13-15)18(10-6-11-18)17-21-20-16-9-3-1-2-4-12-22(16)17/h5,7-8,13H,1-4,6,9-12H2
InChIKeyGTBJZZJXCRWFER-UHFFFAOYSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine 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 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10447474) is 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Fc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is GTBJZZJXCRWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c19-15-8-5-7-14(13-15)18(10-6-11-18)17-21-20-16-9-3-1-2-4-12-22(16)17/h5,7-8,13H,1-4,6,9-12H2.
What are the key properties of 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 299.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10447474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).