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Home> Hot Product Listed M   > MOLPORT-009-263-481
17287-49-9 structure

MOLPORT-009-263-481

CAS No.:17287-49-9
Molecular Weight:404.423
Molecular Formula:C23H19FN2O5 (isomer)
Names and Identifiers
Synonyms

4-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-7-hydroxy-8-methyl-2h-chromen-2-one MCULE-1379821718 T6893935 Z319119336

Inchi
InChI=1S/C19H24N4O6/c1-9-13(22-3-5-28-6-4-22)16(25)12-10(8-29-18(20)26)19(27-2)17-11(21-17)7-23(19)14(12)15(9)24/h10-11,17,21H,3-8H2,1-2H3,(H2,20,26)/t10-,11+,17+,19-/m1/s1
InChkey
SCKQWYHQTIOHJO-HSVDZBDXSA-N
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N5CCOCC5
Isomers Smiles
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)
N5CCOCC5
Properties
Vapour
3.62E-16mmHg at 25°C
Refractive Index
1.661
Computational chemical data
  • Molecular Weight:404.423g/mol
  • Molecular Formula:C23H19FN2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:0
  • Exact Mass:404.17
  • Monoisotopic Mass:404.17
  • Complexity:876
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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