ChemSpider 2D Image | bictegravir | C21H18F3N3O5

bictegravir

  • Molecular FormulaC21H18F3N3O5
  • Average mass449.380 Da
  • Monoisotopic mass449.119843 Da
  • ChemSpider ID44208822

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,11R,13R)-5-Hydroxy-3,6-dioxo-N-(2,4,6-trifluorbenzyl)-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-7-carboxamid [German] [ACD/IUPAC Name]
(1S,11R,13R)-5-Hydroxy-3,6-dioxo-N-(2,4,6-trifluorobenzyl)-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide [ACD/IUPAC Name]
(1S,11R,13R)-5-Hydroxy-3,6-dioxo-N-(2,4,6-trifluorobenzyl)-12-oxa-2,9-diazatétracyclo[11.2.1.02,11.04,9]hexadéca-4,7-diène-7-carboxamide [French] [ACD/IUPAC Name]
(2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide
1611493-60-7 [RN]
2,5-Methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide, 2,3,4,5,7,9,13,13a-octahydro-8-hydroxy-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-, (2R,5S,13aR)- [ACD/Index Name]
8GB79LOJ07
bictegravir [INN] [USAN]
bictegravir [Spanish] [INN]
bictégravir [French] [INN]
More...

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

10133 [DBID]
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2R,5S,13aR)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazep ine-10-carboxylic acid with the amino group of 2,4,6-trifluorobenzylamine. It is a second-generation integrase strand transfer inhibitor (INSTI) and used (as its sodium salt) for the treatment of HIV- 1. ChEBI CHEBI:172943

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

Density: 1.6±0.1 g/cm3
Boiling Point: 682.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.6±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 276.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement