chempirical

(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-carboxamide

C21H21F2N3O5CAS 1335210-35-9433.41 g/mol

Open in Covalent MOL file
ONOONONHFFO
AmideAryl halideEtherLactam

Properties

Molecular formula
C21H21F2N3O5
Molar mass
433.41 g/mol
Exact mass
433.1449 Da
logP
1.66Crippen estimate
Polar surface area
89.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1335210-35-9
SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OC
InChIKey
MOSMLVZNRGURDI-BZNIZROVSA-N
InChI
InChI=1S/C21H21F2N3O5/c1-11-5-6-31-16-10-25-9-14(18(27)19(30-2)17(25)21(29)26(11)16)20(28)24-8-12-3-4-13(22)7-15(12)23/h3-4,7,9,11,16H,5-6,8,10H2,1-2H3,(H,24,28)/t11-,16+/m1/s1

Weigh it out

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

Work with (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-carboxamide

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

Dolutegravir sodium1051375-19-978 % 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)-1335210-34-860 % similar Dolutegravir1051375-16-660 % similar 5-[[[(2,4-Difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester1229006-21-654 % similar Cabotegravir1051375-10-051 % 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 acid1616342-45-042 % 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-carboxamide1611493-60-736 % similar 1-(2,2-Dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid1335210-23-531 % similar

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

Elsewhere

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