chempirical

Dolutegravir

C20H19F2N3O5CAS 1051375-16-6419.38 g/mol

Open in Covalent MOL file
ONONHFFOOHON
AmideAryl halideEtherLactamPhenol

Properties

Molecular formula
C20H19F2N3O5
Molar mass
419.38 g/mol
Exact mass
419.1293 Da
logP
1.93Crippen estimate
Polar surface area
104.4 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1051375-16-6
SMILES
C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey
RHWKPHLQXYSBKR-BMIGLBTASA-N
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 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)-
  • (4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
  • GSK 1349572
  • S/GSK1349572
  • Tivicay
  • Soltegravir
  • (4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid 2,4-difluoro-benylamide

Work with Dolutegravir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cabotegravir1051375-10-086 % similar (2R,5S,13Ar)-2,3,4,5,7,9,13,13A-octahydro-8-hydroxy-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,5-methanopyrido[1′,2′:4,5]pyrazino[2,1-B][1,3]oxazepine-10-carboxamide1611493-60-760 % similar Dolutegravir sodium1051375-19-959 % similar 5-[[[(2,4-Difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester1229006-21-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook