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CAS No.: | 1051375-16-6 |
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Name: | GSK1349572 |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C20H19F2N3O5 |
Molecular Weight: | 419.13 |
Synonyms: | 2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-;2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-; |
Density: | 1.532 g/cm3 |
Melting Point: | 188-192°C |
Boiling Point: | 668.958 °C at 760 mmHg |
Flash Point: | 358.373 °C |
Appearance: | White to Pale Yellow Solid |
PSA: | 100.87000 |
LogP: | 1.68160 |
The GSK1349572, with the CAS registry number 1051375-16-6, is also known as 2H-Pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-. This chemical's molecular formula is C20H19F2N3O5 and molecular weight is 419.13. What's more, its IUPAC name is called (4R,12aS)-N-(2,4-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide. GSK1349572 is an experimental new drug under investigation for the treatment of HIV infection. It is an integrase inhibitor. Studies have shown this chemical to be effective in patients with resistance to the only currently available integrase inhibitor, raltegravir.
Physical properties about GSK1349572 are: (1)ACD/LogP: 0.399; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1.00; (4)ACD/BCF (pH 7.4): 1.00; (5)ACD/KOC (pH 5.5): 5.15; (6)ACD/KOC (pH 7.4): 1.00; (7)#H bond acceptors: 8; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 99.18 Å2; (11)Index of Refraction: 1.65; (12)Molar Refractivity: 99.811 cm3; (13)Molar Volume: 273.775 cm3; (14)Surface Tension: 67.442 dyne/cm; (15)Density: 1.532 g/cm3; (16)Flash Point: 358.373 °C; (17)Enthalpy of Vaporization: 103.285 kJ/mol; (18)Boiling Point: 668.958 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C[C@@H]1CCO[C@@H]2N1C(=O)c3c(c(=O)c(cn3C2)C(=O)NCc4ccc(cc4F)F)O
(2) InChI: InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
(3) InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N