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2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine , CAS No.1977-08-8
Basic Description
Synonyms
ISOCLOZAPINE | 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine | 4Q6V732VRT | 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine | 2-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine | 5H-DIBENZO(b,e)(1,
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodiazepines
Subclass
Dibenzodiazepines
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzodiazepines
Alternative Parents
1,4-benzodiazepines N-methylpiperazines Imidolactams Benzenoids Aryl chlorides Trialkylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dibenzodiazepine - 1,4-benzodiazepine - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Imidolactam - Piperazine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Amidine - Secondary amine - Organic 1,3-dipolar compound - Azacycle - Carboxylic acid amidine - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
INCHI
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKey
APOMSSAGEAOUGO-UHFFFAOYSA-N
Smiles
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl
Isomeric SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl
PubChem CID
16104
Molecular Weight
326.8
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
326.800 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
326.13 Da
Monoisotopic Mass
326.13 Da
Topological Polar Surface Area
30.900 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
446.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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