4H-3,1-Benzoxazin-4-one, 2-(2-((3S)-3-(dimethylamino)-1-pyrrolidinyl)-3-pyridinyl)-5-ethyl-7-methoxy- , CAS No.1015439-77-6

CAS: 1015439-77-6 Cat. No.: H669244 Molecular Weight: 394.5

Synonyms

AX-9657 | 4H-3,1-Benzoxazin-4-one, 2-(2-((3S)-3-(dimethylamino)-1-pyrrolidinyl)-3-pyridinyl)-5-ethyl-7-methoxy- | UNII-0K6PF1S692 | 0K6PF1S692 | AX 9657 | 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one | K

Storage

Room temperature

Specifications

Synonyms

AX-9657 | 4H-3, 1-Benzoxazin-4-one, 2-(2-((3S)-3-(dimethylamino)-1-pyrrolidinyl)-3-pyridinyl)-5-ethyl-7-methoxy- | UNII-0K6PF1S692 | 0K6PF1S692 | AX 9657 | 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]-5-ethyl-7-methoxy-3, 1-benzoxazin-4-one | K

Storage

Room temperature

Product Properties

• ALogP: 3.3

Names and Identifiers

• Canonical Smiles: CCC1=C2C(=CC(=C1)OC)N=C(OC2=O)C3=C(N=CC=C3)N4CCC(C4)N(C)C
• IUPAC Name: 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
• InChIKey: RCPIMTCZGQJSGZ-HNNXBMFYSA-N
• INCHI: 1S/C22H26N4O3/c1-5-14-11-16(28-4)12-18-19(14)22(27)29-21(24-18)17-7-6-9-23-20(17)26-10-8-15(13-26)25(2)3/h6-7,9,11-12,15H,5,8,10,13H2,1-4H3/t15-/m0/s1
• Isomeric SMILES: CCC1=C2C(=CC(=C1)OC)N=C(OC2=O)C3=C(N=CC=C3)N4CC[C@@H](C4)N(C)C
• Molecular Weight: 394.5
• Reaxy-Rn: 13125758
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13125758&ln=

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: Dialkylarylamines Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Pyrrolidines Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Anisole - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrolidine - Lactone - Tertiary aliphatic amine - Tertiary amine - Ether - Oxacycle - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen 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

Associated Targets(Human)

ELANE Tclin Neutrophil elastase (1 Activities)

Discover Target: ELANE

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 394.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 394.2 Da
• Monoisotopic Mass: 394.2 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 625.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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