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Clocapramine - ≥98%, high purity , CAS No.47739-98-0
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzazepines
Subclass
Dibenzazepines
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzazepines
Alternative Parents
Alkyldiarylamines Piperidinecarboxamides Azepines Aminopiperidines Benzenoids Aryl chlorides Trialkylamines Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dibenzazepine - Alkyldiarylamine - Piperidinecarboxamide - Tertiary aliphatic/aromatic amine - 4-aminopiperidine - Azepine - Aryl chloride - Aryl halide - Benzenoid - Piperidine - Tertiary aliphatic amine - Tertiary amine - Carboximidic acid - Carboximidic acid derivative - Azacycle - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
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.
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
1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide
INCHI
InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)
InChIKey
QAZKXHSIKKNOHH-UHFFFAOYSA-N
Smiles
C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N
Isomeric SMILES
C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N
PubChem CID
2793
Molecular Weight
481.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
481.100 g/mol
XLogP3
5.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
480.266 Da
Monoisotopic Mass
480.266 Da
Topological Polar Surface Area
52.800 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
675.000
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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