ChemSpider 2D Image | (15S)-15-(1H-Imidazol-4-ylmethyl)-8-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-oxa-5,8,13,16-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione | C31H37N7O5

(15S)-15-(1H-Imidazol-4-ylmethyl)-8-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-oxa-5,8,13,16-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID97095397

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(15S)-15-(1H-Imidazol-4-ylmethyl)-8-[(3R)-1,2,3,4-tetrahydro-3-isochinolinylcarbonyl]-2-oxa-5,8,13,16-tetraazabicyclo[16.3.1]docosa-1(22),18,20-trien-6,14,17-trion [German] [ACD/IUPAC Name]
(15S)-15-(1H-Imidazol-4-ylméthyl)-8-[(3R)-1,2,3,4-tétrahydro-3-isoquinoléinylcarbonyl]-2-oxa-5,8,13,16-tétraazabicyclo[16.3.1]docosa-1(22),18,20-triène-6,14,17-trione [French] [ACD/IUPAC Name]
(15S)-15-(1H-Imidazol-4-ylmethyl)-8-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-oxa-5,8,13,16-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione [ACD/IUPAC Name]
2-Oxa-5,8,13,16-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione, 15-(1H-imidazol-4-ylmethyl)-8-[[(3R)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]-, (15S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 1052.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.4±3.0 kJ/mol
Flash Point: 590.4±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 157.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -3.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.05
Polar Surface Area: 158 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 478.3±3.0 cm3

Click to predict properties on the Chemicalize site


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