[(5-Bromo-6-Hydroxy-1,3-Dioxo-1H-Benzo[De]Isoquinolin-2(3H)-Yl)Methyl][(2S)-4-Methyl-2-{[(3S)-2-Oxoazacyclotridecan-3-Yl]Carbamoyl}Pentyl]Phosphinic Acid

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Properties Simple | Detailed

Formula C32H43BrN3O7P
IUPAC Name (5-bromo-6-hydroxy-1,3-dioxo-benzo[de]isoquinolin-2-yl)methyl-[(2s)-4-methyl-2-[[(3s)-2-oxo-azacyclotridec-3-yl]carbamoyl]pentyl]phosphinic acid
Molecular Mass 692.577 g·mol−1
Heat of Formation -1528.3 ± 16.7 kJ·mol−1
Dipole Moment 7.52 ± 1.08 D
Volume 791.08 Å 3
Surface Area 509.4 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -1.63 ± eV
Point Group Symmetry C1
Synonyms
  • phosphinic acid, ((5-bromo-6-hydroxy-1,3-dioxo-1h-benz(de)isoquinolin-2(3h)-yl)methyl)(4-methyl-2-(((2-oxazacyclotridec-3-yl)amino)carbonyl)pentyl)-, (s-(r*,r*))-
  • ro 31-7467
  • ro 317467
CAS Number(s)
  • 141368-50-5
InChIKey FPZBNIMUGKBECV-RLWLMLJZSA-N
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Elements C H O N P Br