chempirical

Cabotegravir

C19H17F2N3O5CAS 1051375-10-0405.36 g/mol

Open in Covalent MOL file
ONONHFFOOHON
AmideAryl halideEtherLactamPhenol

Properties

Molecular formula
C19H17F2N3O5
Molar mass
405.36 g/mol
Exact mass
405.1136 Da
logP
1.54Crippen estimate
Polar surface area
104.4 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1051375-10-0
SMILES
C[C@H]1CO[C@@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey
WCWSTNLSLKSJPK-LKFCYVNXSA-N
InChI
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-
  • (3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide
  • GSK 1265744A
  • GSK 744
  • (3s,11Ar)-n-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide

Work with Cabotegravir

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

Dolutegravir1051375-16-686 % 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 (4R,12As)-N-(2,4-difluorobenzyl)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12A-hexahydro-2H-[1,3]oxazino[3,2-D]pyrido[1,2-A]pyrazine-9-carboxamide1335210-35-951 % similar Dolutegravir sodium1051375-19-950 % similar 7-Methoxy-4-Methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-(1,3)oxazino(3,2-d)pyrido(1,2-a)pyrazine-9-carboxylic acid, (4R,12AS)-1335210-34-840 % similar 5-[[[(2,4-Difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester1229006-21-636 % similar (2R,5S,13Ar)-8-methoxy-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]oxazepine-10-carboxylic acid1616342-45-034 % similar Sitagliptin defuoro impurity 3851307-12-530 % similar

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

Elsewhere

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