Metabolite 3-hydroxy-2-oxoquazepam
- Name
- 3-hydroxy-2-oxoquazepam
- Description
- Not Available
- Structure
Structure for 3-hydroxy-2-oxoquazepam
- Synonyms
- 2-oxo-3-hydroxyquazepam
- External IDs
- SCH-23324
- UNII
- RT2K8QL6A5
- CAS number
- 87075-15-8
- Weight
- Average: 386.73
Monoisotopic: 386.044518 - Chemical Formula
- C17H11ClF4N2O2
- InChI Key
- UUODKRKSEPDUBO-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H11ClF4N2O2/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)23-15(25)16(26)24(13)8-17(20,21)22/h1-7,15,25H,8H2
- IUPAC Name
- 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
- SMILES
- OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CC(F)(F)F)C1=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0247239
- ChemSpider
- 119652
- Predicted Properties
Property Value Source Water Solubility 0.00526 mg/mL ALOGPS logP 3.47 ALOGPS logP 3.89 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 10.67 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.9 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 86.68 m3·mol-1 Chemaxon Polarizability 32.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon