2-Phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,3'-indolin]-2'-one , CAS No.326099-64-3

CAS: 326099-64-3 Cat. No.: P1007286 Molecular Weight: 367.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2C3=CC=CC=C3OC4(N2N=C1C5=CC=CC=C5)C6=CC=CC=C6NC4=O
• IUPAC Name: 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
• InChIKey: PLTMMVSHYQKBKL-UHFFFAOYSA-N
• INCHI: 1S/C23H17N3O2/c27-22-23(17-11-5-6-12-18(17)24-22)26-20(16-10-4-7-13-21(16)28-23)14-19(25-26)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,24,27)
• Molecular Weight: 367.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Alpha amino acids and derivatives Indolines Benzene and substituted derivatives Pyrazolines Secondary carboxylic acid amides Lactams Oxacyclic compounds Hydrazones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzoxazine - Indole or derivatives - Dihydroindole - Monocyclic benzene moiety - Benzenoid - Pyrazoline - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Hydrazone - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and 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: 367.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 367.132 Da
• Monoisotopic Mass: 367.132 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 673.000
• 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