8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone

C18H19N3O — CID 90627267

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1C2C=CCC1CC2
InChIInChI=1S/C18H19N3O/c22-18(21-16-2-1-3-17(21)9-8-16)15-6-4-14(5-7-15)12-20-11-10-19-13-20/h1-2,4-7,10-11,13,16-17H,3,8-9,12H2
InChIKeyNAJRLKXIXWXUPY-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.86
Rot. Bonds3

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 90627267) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID90627267
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2ccnc2)cc1)N1C2C=CCC1CC2
InChIInChI=1S/C18H19N3O/c22-18(21-16-2-1-3-17(21)9-8-16)15-6-4-14(5-7-15)12-20-11-10-19-13-20/h1-2,4-7,10-11,13,16-17H,3,8-9,12H2
InChIKeyNAJRLKXIXWXUPY-UHFFFAOYSA-N
XLogP2.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone 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 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone (CID 90627267) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2ccnc2)cc1)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is NAJRLKXIXWXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c22-18(21-16-2-1-3-17(21)9-8-16)15-6-4-14(5-7-15)12-20-11-10-19-13-20/h1-2,4-7,10-11,13,16-17H,3,8-9,12H2.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 293.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-[4-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 90627267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).