Slv-310 , CAS No.264869-71-8

CAS: 264869-71-8 Cat. No.: S991608 Molecular Weight: 417.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C1CN(CC=C1C2=CNC3=C2C=C(C=C3)F)CCCCN4C(=O)C5=CC=CC=C5C4=O
• IUPAC Name: 2-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione
• InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
• INCHI: 1S/C25H24FN3O2/c26-18-7-8-23-21(15-18)22(16-27-23)17-9-13-28(14-10-17)11-3-4-12-29-24(30)19-5-1-2-6-20(19)25(29)31/h1-2,5-9,15-16,27H,3-4,10-14H2
• Molecular Weight: 417.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Indoles Substituted pyrroles N-substituted carboxylic acid imides Hydropyridines Benzenoids Aryl fluorides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Indole - Indole or derivatives - Isoindole - Aryl fluoride - Aryl halide - Hydropyridine - Benzenoid - Substituted pyrrole - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 417.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 417.185 Da
• Monoisotopic Mass: 417.185 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 702.000
• 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