ContaminantDB: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:54 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044570

Identification

Common Name

8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₃H₉ClN₂O

Average Molecular Mass

244.676 g/mol

Monoisotopic Mass

244.040 g/mol

CAS Registry Number

50892-62-1

IUPAC Name

6-chloro-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-ol

Traditional Name

6-chloro-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-ol

SMILES

OC1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2

InChI Identifier

InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)

InChI Key

YVWNDABPZGGQFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzodiazepines. Dibenzodiazepines are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

Dibenzodiazepines

Direct Parent

Dibenzodiazepines

Alternative Parents

Substituents

Dibenzodiazepine
1,4-benzodiazepine
Para-diazepine
Aryl chloride
Aryl halide
Benzenoid
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3	ALOGPS
logP	3.86	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.62	ChemAxon
pKa (Strongest Basic)	0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.58 m³·mol⁻¹	ChemAxon
Polarizability	24.73 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

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-599396331d88d927d354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-22ddf39b0733220401bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9260000000-a04e84289513acb97e27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-aa64e990d8f7127937c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-05fb14cd5dcc122f2794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-0290000000-13d5c427349370cf8b69	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3653116

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one (CHEM044570)

Structure for CHEM044570: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one