(3R,5S,6E)-7-[4-(4-Fluorophenyl)-2-Isopropyl-1-Oxo-1,2-Dihydro-3-Isoquinolinyl]-3,5-Dihydroxy-6-Heptenoic Acid

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Properties Simple | Detailed

Formula C25H26FNO5+
IUPAC Name (e,3r,5s)-7-[4-(4-fluorophenyl)-2-isopropyl-1-oxo-3-isoquinolyl]-3,5-dihydroxy-hept-6-enoic acid
Molecular Mass 439.476 g·mol−1
Heat of Formation -975.2 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 525.32 Å 3
Surface Area 405.6 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (e,3r,5s)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-yl-isoquinolin-3-yl]-3,5-dihydroxy-hept-6-enoic acid
  • (e,3r,5s)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
  • (e,3r,5s)-7-[4-(4-fluorophenyl)-2-isopropyl-1-keto-3-isoquinolyl]-3,5-dihydroxy-hept-6-enoic acid
  • (e,3r,5s)-7-[4-(4-fluorophenyl)-2-isopropyl-1-oxo-3-isoquinolyl]-3,5-dihydroxy-hept-6-enoic acid
  • (e,3r,5s)-7-[4-(4-fluorophenyl)-2-isopropyl-1-oxo-3-isoquinolyl]-3,5-dihydroxyhept-6-enoic acid
  • 3,5-dihydroxy-7-(4-(4-fluorophenyl)-2-isopropyl-1-oxo-1,2-dihydroisoquinolin-2-yl)hept-6-enoic acid
  • 6-heptenoic acid, 7-(4-(4-fluorophenyl)-1,2-dihydro-2-(1-methylethyl)-1-oxo-3-isoquinolinyl)-3,5-dihydroxy-, (s-(r*,s*-(e)))-
  • rp 62420
  • rp-62420
CAS Number(s)
  • 141267-40-5
InChIKey PUQLHROJADTIIH-MCBHFWOFSA-N
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