4-(4-Fluorophenyl)-3-{(E)-2-[(2S,4R)-4-Hydroxy-6-Oxotetrahydro-2H-Pyran-2-Yl]Vinyl}-2-Isopropyl-1(2H)-Isoquinolinone

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Properties Simple | Detailed

Formula C25H24FNO4+
IUPAC Name 4-(4-fluorophenyl)-3-[(e)-2-[(2s,4r)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]vinyl]-2-isopropyl-isoquinolin-1-one
Molecular Mass 421.461 g·mol−1
Heat of Formation -701.7 ± 16.7 kJ·mol−1
Dipole Moment 3.16 ± 1.08 D
Volume 503.02 Å 3
Surface Area 393.85 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 1(2h)-isoquinolinone, 4-(4-fluorophenyl)-2-(1-methylethyl)-3-(2-(tetrahydro-4-hydroxy-6-oxo-2h-pyran-2-yl)ethenyl)-, (2s-(2alpha(e),4beta))-
  • 4-(4-fluorophenyl)-3-[(e)-2-[(2s,4r)-4-hydroxy-6-keto-tetrahydropyran-2-yl]vinyl]-2-isopropyl-isocarbostyril
  • 4-(4-fluorophenyl)-3-[(e)-2-[(2s,4r)-4-hydroxy-6-oxo-2-tetrahydropyranyl]vinyl]-2-isopropyl-1-isoquinolinone
  • 4-(4-fluorophenyl)-3-[(e)-2-[(2s,4r)-4-hydroxy-6-oxo-oxan-2-yl]ethenyl]-2-propan-2-yl-isoquinolin-1-one
  • 4-(4-fluorophenyl)-3-[(e)-2-[(2s,4r)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]vinyl]-2-isopropyl-isoquinolin-1-one
  • 4-(4-fluorophenyl)-3-[(e)-2-[(2s,4r)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one
  • 6-(2-(4-(4-fluorophenyl)-2-isopropyl-1-oxo-1,2-dihydroisoquinolin-3-yl)ethen-1-yl)-4-hydroxy-3,4,5,6-tetrahydro-2h-pyran-2-one
  • rp 61969
  • rp-61969
CAS Number(s)
  • 126059-69-6
InChIKey NNYJKTFIAUUWRQ-MCBHFWOFSA-N
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