2'-Phenyl-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] , CAS No.140473-07-0

CAS: 140473-07-0 Cat. No.: P938393 Molecular Weight: 304.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC2(C1)N3C(CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5O2
• IUPAC Name: 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
• InChIKey: ZRJHDVIQVQKWQR-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O/c1-2-8-15(9-3-1)17-14-18-16-10-4-5-11-19(16)23-20(22(18)21-17)12-6-7-13-20/h1-5,8-11,18H,6-7,12-14H2
• Molecular Weight: 304.400

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: Benzene and substituted derivatives Pyrazolines Oxacyclic compounds Hydrazones Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Monocyclic benzene moiety - Pyrazoline - Oxacycle - Azacycle - Hydrazone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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: 304.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 304.158 Da
• Monoisotopic Mass: 304.158 Da
• Topological Polar Surface Area: 24.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1