Darenzepine - ≥95% , CAS No.84629-61-8

CAS: 84629-61-8 Cat. No.: D1012162 PubChem CID: 9819661

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C=C2C3=CC=CC=C3C(=O)NC4=CC=CC=C42
• IUPAC Name: (11E)-11-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one
• InChIKey: VBQROPPRMFZXNC-NBVRZTHBSA-N
• INCHI: 1S/C21H21N3O2/c1-23-10-12-24(13-11-23)20(25)14-18-15-6-2-3-8-17(15)21(26)22-19-9-5-4-7-16(18)19/h2-9,14H,10-13H2,1H3,(H,22,26)/b18-14+
• Isomeric SMILES: CN1CCN(CC1)C(=O)/C=C/2\C3=CC=CC=C3C(=O)NC4=CC=CC=C42
• Alternate CAS: 84629-61-8
• PubChem CID: 9819661

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: N-methylpiperazines Azepines Benzenoids Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Azepine - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxygen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 347.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 347.163 Da
• Monoisotopic Mass: 347.163 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1