Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-07-04 19:03:32 UTC |
---|
Update Date | 2019-07-23 07:15:13 UTC |
---|
HMDB ID | HMDB0060853 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | N1-(2-Hydroxyethyl)flurazepam |
---|
Description | N1-(2-Hydroxyethyl)flurazepam is a metabolite of flurazepam. Flurazepam (marketed under the brand names Dalmane and Dalmadorm) is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It produces a metabolite with a very long half-life (40–250 hours), which may stay in the bloodstream for up to four days. http://www. non-benzodiazepines. org. uk/equivalents. html Flurazepam is therefore unsuitable as a sleeping medication for some individuals due to next day sedation. (Wikipedia) |
---|
Structure | COCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F InChI=1S/C18H16ClFN2O2/c1-24-9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H16ClFN2O2 |
---|
Average Molecular Weight | 346.783 |
---|
Monoisotopic Molecular Weight | 346.088433678 |
---|
IUPAC Name | 7-chloro-5-(2-fluorophenyl)-1-(2-methoxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one |
---|
Traditional Name | 7-chloro-5-(2-fluorophenyl)-1-(2-methoxyethyl)-3H-1,4-benzodiazepin-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F |
---|
InChI Identifier | InChI=1S/C18H16ClFN2O2/c1-24-9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3 |
---|
InChI Key | UBKVMFUMOAWHGB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzodiazepines |
---|
Sub Class | 1,4-benzodiazepines |
---|
Direct Parent | 1,4-benzodiazepines |
---|
Alternative Parents | |
---|
Substituents | - 1,4-benzodiazepine
- Alpha-amino acid or derivatives
- Fluorobenzene
- Halobenzene
- Aryl chloride
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Ketimine
- Lactam
- Azacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Imine
- Organooxygen compound
- Organonitrogen compound
- Organohalogen compound
- Organochloride
- Organofluoride
- 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - N1-(2-Hydroxyethyl)flurazepam GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-4169000000-3fff84a5d465e87f2d31 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 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 - N1-(2-Hydroxyethyl)flurazepam 10V, Positive-QTOF | splash10-0002-0019000000-a1a3b37e77ef936d7ba4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 20V, Positive-QTOF | splash10-014j-1019000000-82f6b5937ad0907e6f3a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 40V, Positive-QTOF | splash10-0aor-3950000000-b5e3af279f5337542b3d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 10V, Negative-QTOF | splash10-0002-0009000000-a3b6ce437f5b95923d14 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 20V, Negative-QTOF | splash10-0002-0019000000-456bc1246ffc39c95fde | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 40V, Negative-QTOF | splash10-0a4l-6291000000-9333facf68fbb7f2aba3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 10V, Positive-QTOF | splash10-0002-0009000000-d21824eed85f58e55e74 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 20V, Positive-QTOF | splash10-0udi-0019000000-628b436e9f8d8a628047 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 40V, Positive-QTOF | splash10-0frj-0193000000-2d11847b118d1cea3338 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 10V, Negative-QTOF | splash10-0f6t-0029000000-a0a4c76282c7be799e77 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 20V, Negative-QTOF | splash10-0udi-1059000000-5a8eaceaad18a924647c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Hydroxyethyl)flurazepam 40V, Negative-QTOF | splash10-00lj-2090000000-8dfe2e9dddc05551de51 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|