Metabolite 1-hydroxymidazolam

Name
1-hydroxymidazolam
Description
Not Available
Structure
Synonyms
1'-hydroxymidazolam / Alpha-hydroxymidazolam
UNII
E5142BN92Z
CAS number
Not Available
Weight
Average: 341.767
Monoisotopic: 341.073117965
Chemical Formula
C18H13ClFN3O
InChI Key
QHSMEGADRFZVNE-UHFFFAOYSA-N
InChI
InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2
IUPAC Name
[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methanol
SMILES
OCC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-5095000000-e86a4f5a0a71a34e350b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-feabd364e0ac2fc68b26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0049000000-a5c3142f5a0b57059f4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-7e041aef29d3d69458bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9006000000-7a6d906f0edcaa8dc429
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gi9-0092000000-3f4c195c1942f4abf58c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-6090000000-8a92266149aa7128ab1c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.3791123
predicted
DarkChem Lite v0.1.0
[M-H]-176.76108
predicted
DeepCCS 1.0 (2019)
[M+H]+177.9298123
predicted
DarkChem Lite v0.1.0
[M+H]+179.11908
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.5566123
predicted
DarkChem Lite v0.1.0
[M+Na]+186.1469
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061089
ChemSpider
97043
BindingDB
50134248
ChEBI
145330
ChEMBL
CHEMBL1188
ZINC
ZINC000002570878
Predicted Properties
PropertyValueSource
Water Solubility0.0254 mg/mLALOGPS
logP3.09ALOGPS
logP3.16Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.88Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.41 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity101.13 m3·mol-1Chemaxon
Polarizability33.74 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon