(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

Amide Aryl halide Ether Lactam

Properties

Molecular formula: C₂₁H₂₁F₂N₃O₅
Molar mass: 433.41 g/mol
Exact mass: 433.1449 Da
logP: 1.66Crippen estimate
Polar surface area: 89.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4
Stereocentres: R, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H336 May cause drowsiness or dizziness50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, P501

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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