ChemSpider 2D Image | (3S,7R,17S)-12-Fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexaazahexacyclo[22.3.1.0~3,7~.0~8,27~.0~10,15~.0~21,25~]octacosa-1(28),10,12,14,21(25),22,26-heptaen-20-one | C21H21FN6O3

(3S,7R,17S)-12-Fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexaazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10,12,14,21(25),22,26-heptaen-20-one

  • Molecular FormulaC21H21FN6O3
  • Average mass424.428 Da
  • Monoisotopic mass424.165924 Da
  • ChemSpider ID115010417

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,7R,17S)-12-Fluor-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexaazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10,12,14,21(25),22,26-heptaen-20-on [German] [ACD/IUPAC Name]
(3S,7R,17S)-12-Fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexaazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10,12,14,21(25),22,26-heptaen-20-one [ACD/IUPAC Name]
(3S,7R,17S)-12-Fluoro-17-méthyl-2,16-dioxa-8,14,19,23,24,26-hexaazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10,12,14,21(25),22,26-heptaén-20-one [French] [ACD/IUPAC Name]
17,19-Metheno-1H,5H-cyclopent[5,6][1,4]oxazino[3,4-i]pyrazolo[4,3-f]pyrido[3,2-l][1,4,8,10]oxatriazacyclotridecin-14(11H)-one, 7-fluoro-2,3,3a,12,13,20a-hexahydro-11-methyl-, (3aR,11S,20aS)- [ACD/Index Name]
(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
2359649-81-1 [RN]
2411115-73-4 [RN]
Enbezotinib

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.797
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.93
ACD/KOC (pH 5.5): 317.37
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.91
ACD/KOC (pH 7.4): 317.10
Polar Surface Area: 94 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 252.0±7.0 cm3

Click to predict properties on the Chemicalize site


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