3,5-dimorpholino-6H-anthra[1,9-cd]isoxazol-6-one , CAS No.145106-02-1

CAS: 145106-02-1 Cat. No.: D977418 Molecular Weight: 391.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=C3C4=C(C5=CC=CC=C5C3=O)ON=C24)N6CCOCC6
• IUPAC Name: 10,12-dimorpholin-4-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• InChIKey: UMXMTWGHUQLTSA-UHFFFAOYSA-N
• INCHI: 1S/C22H21N3O4/c26-21-14-3-1-2-4-15(14)22-19-18(21)16(24-5-9-27-10-6-24)13-17(20(19)23-29-22)25-7-11-28-12-8-25/h1-4,13H,5-12H2
• Molecular Weight: 391.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Dialkylarylamines Aryl ketones Morpholines Vinylogous amides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Morpholine - Oxazinane - Azole - Isoxazole - Heteroaromatic compound - Vinylogous amide - Ketone - Tertiary amine - Oxacycle - Ether - Dialkyl ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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: 391.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 391.153 Da
• Monoisotopic Mass: 391.153 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 621.000
• 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