4-methyl-2-(4-morpholinophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione , CAS No.353793-11-0

CAS: 353793-11-0 Cat. No.: M976106 Molecular Weight: 340.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12C=CC(O1)C3C2C(=O)N(C3=O)C4=CC=C(C=C4)N5CCOCC5
• IUPAC Name: 7-methyl-2-(4-morpholin-4-ylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
• InChIKey: LTJAGZKGLNGMHB-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O4/c1-19-7-6-14(25-19)15-16(19)18(23)21(17(15)22)13-4-2-12(3-5-13)20-8-10-24-11-9-20/h2-7,14-16H,8-11H2,1H3
• Molecular Weight: 340.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylpyrrolidines Isoindolones Aniline and substituted anilines Dialkylarylamines Pyrrolidine-2-ones N-substituted carboxylic acid imides Tetrahydrofurans Pyrroles Dicarboximides Dihydrofurans Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - 1-phenylpyrrolidine - Isoindolone - Isoindoline - Isoindole or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Tetrahydrofuran - Pyrrolidine - Pyrrole - Carboxylic acid imide - Dicarboximide - Dihydrofuran - Tertiary amine - Amino acid or derivatives - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 340.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 340.142 Da
• Monoisotopic Mass: 340.142 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 621.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1