Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-07-04 19:00:24 UTC |
---|
Update Date | 2019-07-23 07:15:07 UTC |
---|
HMDB ID | HMDB0060801 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 8-Hydroxyamoxapine |
---|
Description | 8-Hydroxyamoxapine belongs to the class of organic compounds known as dibenzoxazepines. Dibenzoxazepines are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring. 8-Hydroxyamoxapine is a very strong basic compound (based on its pKa). It is the N-demethylated metabolite of Loxapine. 8-Hydroxyamoxapine is a metabolite of amoxapine. Amoxapine (Amokisan, Asendin, Asendis, Defanyl, Demolox, Moxadil) is a tetracyclic antidepressant of the dibenzoxazepine family, though it is often classified as a secondary amine tricyclic antidepressant. |
---|
Structure | OC1=CC2=C(OC3=C(C=C(Cl)C=C3)C(=N2)N2CCNCC2)C=C1 InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H16ClN3O2 |
---|
Average Molecular Weight | 329.781 |
---|
Monoisotopic Molecular Weight | 329.093104478 |
---|
IUPAC Name | 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol |
---|
Traditional Name | 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol |
---|
CAS Registry Number | 61443-78-5 |
---|
SMILES | OC1=CC2=C(OC3=C(C=C(Cl)C=C3)C(=N2)N2CCNCC2)C=C1 |
---|
InChI Identifier | InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2 |
---|
InChI Key | QDWNOKXUZTYVGO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dibenzoxazepines. Dibenzoxazepines are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzoxazepines |
---|
Sub Class | Dibenzoxazepines |
---|
Direct Parent | Dibenzoxazepines |
---|
Alternative Parents | |
---|
Substituents | - Dibenzoxazepine
- Diaryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl chloride
- Aryl halide
- 1,4-diazinane
- Piperazine
- Imidolactam
- Benzenoid
- Amidine
- Carboxylic acid amidine
- Secondary aliphatic amine
- Oxacycle
- Ether
- Azacycle
- Secondary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
8-Hydroxyamoxapine,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCNCC3)=NC2=C1 | 2997.3 | Semi standard non polar | 33892256 | 8-Hydroxyamoxapine,1TMS,isomer #2 | C[Si](C)(C)N1CCN(C2=NC3=CC(O)=CC=C3OC3=CC=C(Cl)C=C23)CC1 | 3114.4 | Semi standard non polar | 33892256 | 8-Hydroxyamoxapine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCN([Si](C)(C)C)CC3)=NC2=C1 | 3072.1 | Semi standard non polar | 33892256 | 8-Hydroxyamoxapine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCN([Si](C)(C)C)CC3)=NC2=C1 | 3010.0 | Standard non polar | 33892256 | 8-Hydroxyamoxapine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCN([Si](C)(C)C)CC3)=NC2=C1 | 4286.6 | Standard polar | 33892256 | 8-Hydroxyamoxapine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCNCC3)=NC2=C1 | 3174.9 | Semi standard non polar | 33892256 | 8-Hydroxyamoxapine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCN(C2=NC3=CC(O)=CC=C3OC3=CC=C(Cl)C=C23)CC1 | 3364.7 | Semi standard non polar | 33892256 | 8-Hydroxyamoxapine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCN([Si](C)(C)C(C)(C)C)CC3)=NC2=C1 | 3470.6 | Semi standard non polar | 33892256 | 8-Hydroxyamoxapine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCN([Si](C)(C)C(C)(C)C)CC3)=NC2=C1 | 3417.0 | Standard non polar | 33892256 | 8-Hydroxyamoxapine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC=C(Cl)C=C3C(N3CCN([Si](C)(C)C(C)(C)C)CC3)=NC2=C1 | 4412.0 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyamoxapine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f9f-9182000000-b8b8e53cfb28088f2cfd | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyamoxapine GC-MS (1 TMS) - 70eV, Positive | splash10-0079-9107000000-22028c9ad311da80bb01 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxyamoxapine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 10V, Positive-QTOF | splash10-001i-0009000000-5e07284fce8eb5819c25 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 20V, Positive-QTOF | splash10-001i-0029000000-25daabc66b1e281ec7ab | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 40V, Positive-QTOF | splash10-0cdr-6970000000-72155ae7835c0318d6ec | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 10V, Negative-QTOF | splash10-004i-0009000000-b5b8162a95df4f9068f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 20V, Negative-QTOF | splash10-004i-0039000000-5114673474a52e69ca5a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 40V, Negative-QTOF | splash10-0006-9140000000-9d2aee81881a32ddfd54 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 10V, Negative-QTOF | splash10-004i-0009000000-317a80daeb1f485525d0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 20V, Negative-QTOF | splash10-004i-1019000000-03dbb1ddc44bd4b23e2f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 40V, Negative-QTOF | splash10-001i-2092000000-c2da73db1263ba71f06e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 10V, Positive-QTOF | splash10-001i-0009000000-2a0b3ee37f0986f8fe94 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 20V, Positive-QTOF | splash10-001i-0039000000-dfb26f6afe4e3d81cb24 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxyamoxapine 40V, Positive-QTOF | splash10-000i-1391000000-8ef4a881ac95f66f665c | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|