Zopiclone, N oxide (CHEM045899)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:47:59 UTC
Update Date2016-11-09 01:23:26 UTC
Accession NumberCHEM045899
Identification
Common NameZopiclone, N oxide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-(5-Chloropyridin-2-yl)-6,7-dioxo-5H,6H,7H-6λ⁵-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylic acidGenerator
Chemical FormulaC17H17ClN6O4
Average Molecular Mass404.810 g/mol
Monoisotopic Mass404.100 g/mol
CAS Registry Number43200-96-0
IUPAC Name6-(5-chloropyridin-2-yl)-6,7-dioxo-5H,6H,7H-6lambda5-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
Traditional Name6-(5-chloropyridin-2-yl)-6,7-dioxo-5H-6lambda5-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(CC1)C(=O)OC1C2=C(N=CC=N2)C(=O)N1(=O)C1=NC=C(Cl)C=C1
InChI IdentifierInChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
InChI KeyDBSAMPORSYCNLC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclopyrrolones. Cyclopyrrolones are compounds belonging to a family of pyridin-2-ylpyrrole based chemicals. The pyrrole is usually fused to a benzene, pyrimidine, or dithiin.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrazines
Sub ClassCyclopyrrolones
Direct ParentCyclopyrrolones
Alternative Parents
Substituents
  • Cyclopyrrolone
  • Piperazine-1-carboxylic acid
  • N-methylpiperazine
  • N-alkylpiperazine
  • Aryl chloride
  • Aryl halide
  • 1,4-diazinane
  • Piperazine
  • Pyridine
  • Pyrazine
  • Heteroaromatic compound
  • Carbamic acid ester
  • Amino acid or derivatives
  • Carbonic acid derivative
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Carboxylic acid derivative
  • N-oxide
  • Trisubstituted n-oxide
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organic zwitterion
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP0.66ALOGPS
logP-3.5ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.17ChemAxon
pKa (Strongest Basic)6.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area115.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.33 m³·mol⁻¹ChemAxon
Polarizability38.54 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-627dfc8bc39b294f4903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4911400000-86c37d4d1049b57ccca5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1ea07b1a3d664b204121Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0300900000-84398c4e616b909a98f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900100000-6b6666422f8217959a8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-ef0272ac6d5e2282f0daSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6428031
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available