Metabolite N-desmethyldoxepin
- Name
- N-desmethyldoxepin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- SB853T8Y6O
- CAS number
- Not Available
- Weight
- Average: 265.3496
Monoisotopic: 265.146664235 - Chemical Formula
- C18H19NO
- InChI Key
- HVKCEFHNSNZIHO-YBEGLDIGSA-N
- InChI
- InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
- IUPAC Name
- methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine
- SMILES
- CNCC\C=C1\C2=C(COC3=C1C=CC=C3)C=CC=C2
- Reactions
- Doxepin Formaldehyde and N-desmethyldoxepin
- N-desmethyldoxepin Didesmethyl doxepin
- N-desmethyldoxepin Hydroxydesmethyl doxepin
- Hydroxydesmethyl doxepin Hydroxydesmethyl doxepin glucuronide
- Doxepin Formaldehyde and N-desmethyldoxepin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.0320711 predictedDarkChem Lite v0.1.0 [M-H]- 167.35222 predictedDeepCCS 1.0 (2019) [M+H]+ 177.1917711 predictedDarkChem Lite v0.1.0 [M+H]+ 169.71025 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.6404711 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.80339 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060840
- ChemSpider
- 4510230
- ChEBI
- 142339
- ZINC
- ZINC000002035742
- Wikipedia
- Nordoxepin
- Predicted Properties
Property Value Source Water Solubility 0.00361 mg/mL ALOGPS logP 3.75 ALOGPS logP 3.46 Chemaxon logS -4.9 ALOGPS pKa (Strongest Basic) 10.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 21.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 92.95 m3·mol-1 Chemaxon Polarizability 30.87 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon