ChemFOnt: Showing chemical card for Zopiclone N-oxide (CFc000041340)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:18 UTC

Chemfont ID

CFc000041340

Molecule Identification

Common Name

Zopiclone N-oxide

Definition

873

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(5-Chloro-2-pyridyl)-7-((4-oxo-4-methyl-1-piperazinyl)carbonyloxy)-6,7-dihydro(5H)pyrrolo(3,4-b)pyrazin-5-one	HMDB
N-Oxide-zopiclone	HMDB
N-Oxidezopiclone	HMDB
OXZOP	HMDB

Chemical Formula

C₁₇H₁₇ClN₆O₄

Average Molecular Weight

404.808

Monoisotopic Molecular Weight

404.099980769

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

Traditional Name

6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1λ⁵-piperazine-4-carboxylate

CAS Registry Number

43200-96-0

SMILES

CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

InChI Identifier

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

InChI Key

IPTIKKTXLHVRKN-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrazines

Sub Class

Cyclopyrrolones

Direct Parent

Cyclopyrrolones

Alternative Parents

Substituents

Cyclopyrrolone
Piperazine-1-carboxylic acid
2-heteroaryl carboxamide
N-methylpiperazine
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Pyrazine
Pyridine
Imidolactam
Trialkyl amine oxide
Carbamic acid ester
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Lactam
Carbonic acid derivative
Trisubstituted n-oxide
Azacycle
Carboxylic acid derivative
N-oxide
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organic zwitterion
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060913)

Organ

Kidney (HMDB: HMDB0060913)
Liver (HMDB: HMDB0060913)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060913)

Cellular substructure

Cytoplasm (HMDB: HMDB0060913)

Source

Endogenous

Endogenous (HMDB: HMDB0060913)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.32	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	115.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.93 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060913

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162548

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Zopiclone N-oxide (CFc000041340)

MOL for CFc000041340 (Zopiclone N-oxide)

3D MOL for CFc000041340 (Zopiclone N-oxide)

3D SDF for CFc000041340 (Zopiclone N-oxide)

3D-SDF for CFc000041340 (Zopiclone N-oxide)

PDB for CFc000041340 (Zopiclone N-oxide)

3D PDB for CFc000041340 (Zopiclone N-oxide)

SMILES for CFc000041340 (Zopiclone N-oxide)

INCHI for CFc000041340 (Zopiclone N-oxide)

Structure for CFc000041340 (Zopiclone N-oxide)

3D Structure for CFc000041340 (Zopiclone N-oxide)