6-bromo-3-(morpholinomethyl)-4-phenylquinolin-2(1H)-one , CAS No.381175-57-1

CAS: 381175-57-1 Cat. No.: B1269482 Molecular Weight: 399.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=C(C3=C(C=CC(=C3)Br)NC2=O)C4=CC=CC=C4
• IUPAC Name: 6-bromo-3-(morpholin-4-ylmethyl)-4-phenyl-1H-quinolin-2-one
• InChIKey: MFMXUKBZTRUKOS-UHFFFAOYSA-N
• INCHI: 1S/C20H19BrN2O2/c21-15-6-7-18-16(12-15)19(14-4-2-1-3-5-14)17(20(24)22-18)13-23-8-10-25-11-9-23/h1-7,12H,8-11,13H2,(H,22,24)
• Molecular Weight: 399.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Haloquinolines Hydroquinolones Hydroquinolines Pyridinones Aralkylamines Aryl bromides Benzene and substituted derivatives Morpholines Heteroaromatic compounds Trialkylamines Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organobromides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Dihydroquinolone - Haloquinoline - Dihydroquinoline - Aralkylamine - Pyridinone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxazinane - Pyridine - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Dialkyl ether - Oxacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 399.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 398.063 Da
• Monoisotopic Mass: 398.063 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 524.000
• 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