(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol

C16H15NO2 — CID 170674153

IUPAC(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol
SMILESO[C@@H]1C2c3ccccc3C([C@@H]1O)N2c1ccccc1
InChIInChI=1S/C16H15NO2/c18-15-13-11-8-4-5-9-12(11)14(16(15)19)17(13)10-6-2-1-3-7-10/h1-9,13-16,18-19H/t13?,14?,15-,16+
InChIKeyPBJNEEVTYOQRJJ-STONLHKKSA-N
MW253.30 g/mol
LogP2.02
Rot. Bonds1

About (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol

(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol (PubChem CID 170674153) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol.

Molecular Properties

Compound Name(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol
PubChem CID170674153
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol
SMILESO[C@@H]1C2c3ccccc3C([C@@H]1O)N2c1ccccc1
InChIInChI=1S/C16H15NO2/c18-15-13-11-8-4-5-9-12(11)14(16(15)19)17(13)10-6-2-1-3-7-10/h1-9,13-16,18-19H/t13?,14?,15-,16+
InChIKeyPBJNEEVTYOQRJJ-STONLHKKSA-N
XLogP2.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol 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 (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol?
The IUPAC name of (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol (CID 170674153) is (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol.
What is the SMILES notation for (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol?
The canonical SMILES for (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol is O[C@@H]1C2c3ccccc3C([C@@H]1O)N2c1ccccc1.
What is the InChIKey of (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol?
The InChIKey is PBJNEEVTYOQRJJ-STONLHKKSA-N. The full InChI is InChI=1S/C16H15NO2/c18-15-13-11-8-4-5-9-12(11)14(16(15)19)17(13)10-6-2-1-3-7-10/h1-9,13-16,18-19H/t13?,14?,15-,16+.
What are the key properties of (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol?
(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol has a molecular weight of 253.30 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol is sourced from PubChem (CID 170674153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).