Metabolite Zopiclone N-oxide

Name
Zopiclone N-oxide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
0XXQ8C2EK4
CAS number
Not Available
Weight
Average: 404.808
Monoisotopic: 404.099980769
Chemical Formula
C17H17ClN6O4
InChI Key
IPTIKKTXLHVRKN-UHFFFAOYSA-N
InChI
InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
IUPAC Name
6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1λ⁵-piperazine-4-carboxylate
SMILES
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1
Reactions
Human Metabolome Database
HMDB0061072
ChemSpider
142713
Predicted Properties
PropertyValueSource
Water Solubility0.319 mg/mLALOGPS
logP-0.35ALOGPS
logP-0.32ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.04ChemAxon
pKa (Strongest Basic)2.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area115.4 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.93 m3·mol-1ChemAxon
Polarizability38.65 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon