ChemSpider 2D Image | (4S,8S)-20-Chloro-6-(3-quinolinylcarbonyl)-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.1~11,14~.0~4,8~]tetracosa-1(23),11(24),12,19,21-pentaen-2-one | C27H25ClN6O4

(4S,8S)-20-Chloro-6-(3-quinolinylcarbonyl)-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

  • Molecular FormulaC27H25ClN6O4
  • Average mass532.978 Da
  • Monoisotopic mass532.162598 Da
  • ChemSpider ID62730725

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,8S)-20-Chloro-6-(3-quinoléinylcarbonyl)-9,18-dioxa-3,6,12,13,14-pentaazatétracyclo[17.3.1.111,14.04,8]tétracosa-1(23),11(24),12,19,21-pentaén-2-one [French] [ACD/IUPAC Name]
(4S,8S)-20-Chloro-6-(3-quinolinylcarbonyl)-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one [ACD/IUPAC Name]
(4S,8S)-6-(3-Chinolinylcarbonyl)-20-chlor-9,18-dioxa-3,6,12,13,14-pentaazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-on [German] [ACD/IUPAC Name]
2H,7H,16H-6,3:11,15-Dimethenopyrrolo[3,4-r]-1,10,4,5,6,17-dioxatetraazacyclononadecin-16-one, 12-chloro-8,9,17,17a,18,19,20,20a-octahydro-19-(3-quinolinylcarbonyl)-, (17aS,20aS)- [ACD/Index Name]
trans-12-chloro-19-(quinolin-3-ylcarbonyl)-8,9,17,17a,18,19,20,20a-octahydro-7H,16H-6,3:15,11-dimethenopyrrolo[3,4-r][1,10,4,5,6,17]dioxatetraazacyclononadecin-16-one

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 140.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.15
ACD/KOC (pH 5.5): 395.98
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.82
ACD/KOC (pH 7.4): 404.86
Polar Surface Area: 111 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 352.8±7.0 cm3

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