11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C16H21NO — CID 122270423

IUPAC11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESc1ccc2c(c1)C1CCC2N1CC1CCOCC1
InChIInChI=1S/C16H21NO/c1-2-4-14-13(3-1)15-5-6-16(14)17(15)11-12-7-9-18-10-8-12/h1-4,12,15-16H,5-11H2
InChIKeyIKLWJEVQBVIGIX-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.30
Rot. Bonds2

About 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 122270423) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID122270423
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESc1ccc2c(c1)C1CCC2N1CC1CCOCC1
InChIInChI=1S/C16H21NO/c1-2-4-14-13(3-1)15-5-6-16(14)17(15)11-12-7-9-18-10-8-12/h1-4,12,15-16H,5-11H2
InChIKeyIKLWJEVQBVIGIX-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene 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 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 122270423) is 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is c1ccc2c(c1)C1CCC2N1CC1CCOCC1.
What is the InChIKey of 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is IKLWJEVQBVIGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-4-14-13(3-1)15-5-6-16(14)17(15)11-12-7-9-18-10-8-12/h1-4,12,15-16H,5-11H2.
What are the key properties of 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 243.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxan-4-ylmethyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 122270423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).