(7BR,10AR)-2,3,4,7B,8,9,10,10A-Octahydro-1H-cyclopenta[B][1,4]diazepino[6,7,1-HI]indole hydrochloride , CAS No.428868-35-3

CAS: 428868-35-3 Cat. No.: B1278330 Molecular Weight: 250.77

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C[C@H]2[C@@H](C1)N3CCNCC4=C3C2=CC=C4.Cl
• IUPAC Name: (11R,15R)-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene;hydrochloride
• InChIKey: UJVFYZZBCUXMDV-LOCPCMAASA-N
• INCHI: 1S/C14H18N2.ClH/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16;/h1,3,5,11,13,15H,2,4,6-9H2;1H/t11-,13-;/m1./s1
• Molecular Weight: 250.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3-Cyclopentanoindolines
• Alternative Parents: 1,4-benzodiazepines Dialkylarylamines Aralkylamines Benzenoids Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3-cyclopentanoindoline - Benzodiazepine - 1,4-benzodiazepine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Benzenoid - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3-cyclopentanoindolines. These are organic aromatic compounds containing an indoline ring system that shares its C2-C3 bond with a cyclopentane 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 250.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 250.124 Da
• Monoisotopic Mass: 250.124 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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