ChemSpider 2D Image | (9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-7H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione | C30H25F6N3O2

(9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-7H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione

  • Molecular FormulaC30H25F6N3O2
  • Average mass573.529 Da
  • Monoisotopic mass573.185120 Da
  • ChemSpider ID8070019
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(9R)-7-[3,5-Bis(trifluormethyl)benzyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-7H-[1,4]diazocino[2,1-g][1,7]naphthyridin-6,13-dion [German] [ACD/IUPAC Name]
(9R)-7-[3,5-Bis(trifluoromethyl)benzyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-7H-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione [ACD/IUPAC Name]
(9R)-7-[3,5-Bis(trifluorométhyl)benzyl]-9-méthyl-5-(4-méthylphényl)-8,9,10,11-tétrahydro-7H-[1,4]diazocino[2,1-g][1,7]naphtyridine-6,13-dione [French] [ACD/IUPAC Name]
7H-[1,4]Diazocino[2,1-g][1,7]naphthyridine-6,13-dione, 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-, (9R)- [ACD/Index Name]
(7R,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione
(7S,9R)-7-(3,5-Bis-trifluoromethyl-benzyl)-9-methyl-5-p-tolyl-8,9,10,11-tetrahydro-7H-1,7,11a-triaza-cycloocta[b]naphthalene-6,12-dione
(9R)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
183549-93-1 [RN]
CHEMBL339486
compound (aR,9R)-8b [PMID: 10508446]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15377.55
ACD/KOC (pH 5.5): 34558.75
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15378.01
ACD/KOC (pH 7.4): 34559.77
Polar Surface Area: 54 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 404.2±5.0 cm3

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