1'-Methyl-2-phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine] , CAS No.374771-85-4

CAS: 374771-85-4 Cat. No.: M668888 Peso molecular: 333.4

Synonyms

1'-methyl-2-phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine] | 1-methyl-4'-phenyl-8'-oxa-5',6'-diazaspiro[piperidine-4,7'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),4',10',12'-tetraene | Oprea1_748892 | HMS1753N11 | BDBM5019118

Storage

Room temperature

Specifications

Sinónimos

1'-methyl-2-phenyl-1, 10b-dihydrospiro[benzo[e]pyrazolo[1, 5-c][1, 3]oxazine-5, 4'-piperidine] | 1-methyl-4'-phenyl-8'-oxa-5', 6'-diazaspiro[piperidine-4, 7'-tricyclo[7.4.0.0^{2, 6}]tridecane]-1'(9'), 4', 10', 12'-tetraene | Oprea1_748892 | HMS1753N11 | BDBM5019118

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.7

Nombres e identificadores

• Sonrisas canónicas: CN1CCC2(CC1)N3C(CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5O2
• IUPAC Name: 1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• InChIKey: SJVSUESXYZNAFJ-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O/c1-23-13-11-21(12-14-23)24-19(17-9-5-6-10-20(17)25-21)15-18(22-24)16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3
• Isómeros SMILES: CN1CCC2(CC1)N3C(CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5O2
• Peso molecular: 333.4
• Reaxy-Rn: 10463941
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10463941&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Piperidines Benzene and substituted derivatives Pyrazolines Trialkylamines Oxacyclic compounds Hydrazones Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Monocyclic benzene moiety - Piperidine - Benzenoid - Pyrazoline - Tertiary amine - Tertiary aliphatic amine - Hydrazone - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 333.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 333.184 Da
• Monoisotopic Mass: 333.184 Da
• Topological Polar Surface Area: 28.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 519.000
• 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