[11C]doxepin   Click here for help

GtoPdb Ligand ID: 3958

Synonyms: [11C]-doxepin
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: Plase note that the image shown here does not specify the position of the carbon isotope.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 12.47
Molecular weight 279.16
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCC=C1c2ccccc2OCc2c1cccc2)C
Isomeric SMILES CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C
InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChI Key ODQWQRRAPPTVAG-GZTJUZNOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
Synonyms Click here for help
[11C]-doxepin
Database Links Click here for help
ChEMBL Ligand CHEMBL860
GtoPdb PubChem SID 178100785
PubChem CID 667477
RCSB PDB Ligand 5EH
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SynPHARM 9220 (in complex with H1 receptor)