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Triethylamine → HCID 57905152, compound

HRID 1093127
Notes
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Reaction equation

HRID 1093127 reaction equation
C(OC(N[C:12]12[CH2:20][CH2:19][CH:16]([CH2:17][CH2:18]1)[CH2:15][N:14]1[C:21](=[O:31])[C:22]([OH:30])=[C:23]([C:25](OCC)=[O:26])[N:24]=[C:13]21)=O)C1C=CC=CC=1.Cl.[Br:33][C:34]1[CH:39]=[C:38]([F:40])[C:37]([Br:41])=[CH:36][C:35]=1[CH2:42][NH2:43].CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1([O:67][C:68]([N:72]([CH3:74])[CH3:73])=[N+](C)C)C2N=CC=CC=2N=N1.C(N(C(C)C)CC)(C)C.C[N:85](C)[C:86](=[O:90])C(O)=O.N(C)C.CO>CCO.C(OCC)(=O)C.CCOCC.CN(C=O)C>[Br:33][C:34]1[CH:39]=[C:38]([F:40])[C:37]([Br:41])=[CH:36][C:35]=1[CH2:42][NH:43][C:25]([C:23]1[N:24]=[C:15]2[C:16]3([NH:85][C:86](=[O:90])[C:68]([N:72]([CH3:73])[CH3:74])=[O:67])[CH2:19][CH2:20][CH:12]([CH2:18][CH2:17]3)[CH2:13][N:14]2[C:21](=[O:31])[C:22]=1[OH:30])=[O:26]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

12

Reactant 7

HCID 8471TriethylamineHCID 81531DiisopropylethylamineHCID 2760995N,N-Dimethyloxamic acidHCID 9886157Methanaminium, N-((dimethylamino)(3H-1,2,3-triazolo(4,5-b)pyridin-3-yloxy)methylene)-N-methyl-, hexafluorophosphate(1-) (1:1)HCID 22497844Dimethylamine methanol
HCID 57904801
Ethyl 10-(((benzyloxy)carbonyl)amino)-3-hydroxy-4-oxo-4,6,7,8,9,10-hexahydro-7,10-ethanopyrimido[1,2-a]azepine-2-carboxylate
HCID 66588826HCID 66588826, compound

Product 1

HCID 57905152HCID 57905152, compoundYield 11%

Reagents, catalysts & solvents 4

HCID 702EthanolSolventHCID 3283Diethyl EtherSolventHCID 6228DimethylformamideSolventHCID 8857Ethyl AcetateSolvent

Conditions

Temperature
90 °C

Procedure

A mixture of ethyl 10-(((benzyloxy)carbonyl)amino)-3-hydroxy-4-oxo-4,6,7,8,9,10-hexahydro-7,10-ethanopyrimido[1,2-a]azepine-2-carboxylate (0.08 g, 0.187 mmol), (2,5-dibromo-4-fluorophenyl)methanamine hydrochloride (0.080 g, 0.250 mmol) and Et3N (0.139 mL, 1 mmol) in EtOH (3 mL) was heated at 90° C. for 22 h. Then, cooled, diluted with Ethyl acetate (50 mL), washed with 1N aq. HCl (2×5 mL), water (10 mL) followed by brine (10 mL), dried (Na2SO4), filtered and concentrated to give light purple foam which was used in the next without purification. To CH2Cl2 (5 mL) solution of this crude material was added HBr/AcOH (1.5 mL, 45% w/v) and the mixture stirred at room temperature for 4 h. The reaction mixture was concentrated and resulting light brown solid was used in the next step without purification. A 10 mL flask was charged with this intermediate and O-(7-azabenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate (HATU) (0.190 g, 0.5 mmol). To this was added diisopropyl-ethylamine (0.3 mL, 1.718 mmol), N,N-dimethyloxamic acid (0.117 g, 1 mmol) and DMF (3 mL). After 4 h at room temperature, 2M Me2NH/methanol (2 mL) was added and this was stirred at room temperature overnight (15 h). The solution was diluted with Et2O (50 mL), washed with 1N HCl (10 ml), water (2×5 mL) followed by brine (5 mL), then dried (Na2SO4), filtered, concentrated and purified by preparative-HPLC to afford the title compound (0.0136 g, 0.020 mmol, 11% yield) as a white solid. 1H NMR (500 MHz, CDCl3) δ: 11.84 (1H, s), 8.69 (1H, t, J=5.8 Hz), 7.98 (1H, s), 7.56 (1H, d, J=7.3 Hz), 7.35 (1H, d, J=7.9 Hz), 4.63 (2H, d, J=6.1 Hz), 4.17 (2H, d, J=3.7 Hz), 3.28 (3H, s), 2.89 (3H, s), 2.55-2.49 (3H, m), 2.16-2.10 (2H, m), 2.00-1.93 (2H, m), 1.76-1.69 (2H, m). LCMS (M+H) calcd for C23H25Br2FN5O5: 628.02; found: 629.88.

Workup

  1. temperatureThen, cooled
  2. washwashed with 1N aq. HCl (2×5 mL), water (10 mL)
  3. dry with materialdried (Na2SO4)
  4. filtrationfiltered
  5. concentrationconcentrated
  6. customto give light purple foam which
  7. customnext without purification
  8. additionTo CH2Cl2 (5 mL) solution of this crude material was added HBr/AcOH (1.5 mL, 45% w/v)
  9. concentrationThe reaction mixture was concentrated
  10. customresulting light brown solid
  11. customwas used in the next step without purification
  12. waitAfter 4 h at room temperature
  13. stirringthis was stirred at room temperature overnight (15 h)
  14. washwashed with 1N HCl (10 ml), water (2×5 mL)
  15. dry with materialdried (Na2SO4)
  16. filtrationfiltered
  17. concentrationconcentrated
  18. custompurified by preparative-HPLC

Sources & evidence

ORD record
ord-dfca851777944f678678f02e15cc7c19
Source dataset
uspto-grants-2012_03
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08129398B2

Reaction notes

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