1',3'-Dimethylspiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one , CAS No.123679

CAS: 123679 Cat. No.: D1311042 Molecular Weight: 339.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCC2(CCN3CCC4=C(C3C2)OC5=CC=CC=C45)N(C1=O)C
• IUPAC Name: 1',3'-dimethylspiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one
• InChIKey: JRDUBBHIPPPSLP-UHFFFAOYSA-N
• INCHI: 1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
• Molecular Weight: 339.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Benzofurans Pyrimidones Aralkylamines Piperidines Benzenoids Diazinanes Heteroaromatic compounds Furans Ureas Trialkylamines Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Benzofuran - Pyrimidone - Aralkylamine - 1,3-diazinane - Piperidine - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Urea - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen 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: 339.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 339.195 Da
• Monoisotopic Mass: 339.195 Da
• Topological Polar Surface Area: 39.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1