Metabolite 7-hydroxyamoxapine

Name
7-hydroxyamoxapine
Description
Not Available
Structure
Synonyms
Not Available
UNII
9Z11F654NR
CAS number
Not Available
Weight
Average: 329.781
Monoisotopic: 329.093104478
Chemical Formula
C17H16ClN3O2
InChI Key
MEUGUMOVYNSGEW-UHFFFAOYSA-N
InChI
InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2
IUPAC Name
13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
SMILES
OC1=CC2=C(C=C1)N=C(N1CCNCC1)C1=C(O2)C=CC(Cl)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000f-9172000000-6434d9a2c64244c9beab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-bb4590653d7efec1b1dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-21d0464a8c8bdb1b7ced
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0039000000-dfb26f6afe4e3d81cb24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2029000000-19b6c6737513d8a934e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1191000000-34fbafce7b53c7932a5e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff0-4192000000-17de6fdafc0aa4ba8ac9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.1379057
predicted
DarkChem Lite v0.1.0
[M-H]-174.81573
predicted
DeepCCS 1.0 (2019)
[M+H]+181.7612057
predicted
DarkChem Lite v0.1.0
[M+H]+177.17372
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.0713057
predicted
DarkChem Lite v0.1.0
[M+Na]+183.8551
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060799
ChemSpider
142472
ChEBI
143288
ZINC
ZINC000006094127
Wikipedia
7-Hydroxyamoxapine
Predicted Properties
PropertyValueSource
Water Solubility0.233 mg/mLALOGPS
logP2.67ALOGPS
logP1.93Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.25Chemaxon
pKa (Strongest Basic)8.96Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.09 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity91.8 m3·mol-1Chemaxon
Polarizability33.76 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon