ChemSpider 2D Image | (4S,8S)-6-[2-(2,3-Dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.0~4,8~.0~11,16~]tricosa-1(23),11,13,15,21-pentaen-10-one | C25H27N7O5

(4S,8S)-6-[2-(2,3-Dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-10-one

  • Molecular FormulaC25H27N7O5
  • Average mass505.526 Da
  • Monoisotopic mass505.207367 Da
  • ChemSpider ID62731243

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,8S)-6-[2-(2,3-Dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-10-on [German] [ACD/IUPAC Name]
(4S,8S)-6-[2-(2,3-Dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-10-one [ACD/IUPAC Name]
(4S,8S)-6-[2-(2,3-Dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoéthyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatétracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaén-10-one [French] [ACD/IUPAC Name]
8,11-Metheno-12H,18H-pyrido[2,3-n]pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclopentadecin-18-one, 15-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-6,7,13a,14,15,16,16a,17-octahydro-, (13aS,16aS )- [ACD/Index Name]
trans-15-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-6,7,13a,14,15,16,16a,17-octahydro-18H-8,11-methenopyrido[2,3-n]pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclopentadecin-18-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: 1.739
Molar Refractivity: 132.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 31.83
Polar Surface Area: 124 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 67.3±7.0 dyne/cm
Molar Volume: 328.6±7.0 cm3

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