ChemSpider 2D Image | (3R,4R)-3-(Isonicotinoylamino)-4-azepanyl 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate | C27H26FN3O6

(3R,4R)-3-(Isonicotinoylamino)-4-azepanyl 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

  • Molecular FormulaC27H26FN3O6
  • Average mass507.510 Da
  • Monoisotopic mass507.180573 Da
  • ChemSpider ID571229
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4R)-3-(Isonicotinoylamino)-4-azepanyl 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate [ACD/IUPAC Name]
(3R,4R)-3-(Isonicotinoylamino)-4-azepanyl-4-(2-fluor-6-hydroxy-3-methoxybenzoyl)benzoat [German] [ACD/IUPAC Name]
(4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER
4-(2-Fluoro-6-hydroxy-3-méthoxybenzoyl)benzoate de (3R,4R)-3-(isonicotinoylamino)-4-azépanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)-, (3R,4R)-hexahydro-3-[(4-pyridinylcarbonyl)amino]-1H-azepin-4-yl ester [ACD/Index Name]
Azepane Derivative 1
I01

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 775.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 422.8±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 131.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 22.12
Polar Surface Area: 127 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 365.6±5.0 cm3

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