1,2-Dichloroethane → Ethyl 10-(benzyl(ethyl)amino)-4-oxo-3-((phenylcarbonyl)oxy)-4,6,7,8,9,10-hexahydro-7,10-ethanopyrimido[1,2-a]azepine-2-carboxylate

HRID 2338782Notes

Reaction equation

HRID 2338782 reaction equation
[C:46]([OH:47])(=[O:48])[CH3:49].[CH3:31][CH2:32][N:33]([CH2:34][CH3:35])[CH2:36][CH3:37].[CH:38](=[O:39])[c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1.[CH:50](=[O:51])[CH3:52].[Cl:53][CH2:54][CH2:55][Cl:56].[ClH:1].[NH2:2][C:3]12[c:4]3[n:5]([c:12](=[O:30])[c:13]([O:21][C:22](=[O:23])[c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[c:14]([C:16](=[O:17])[O:18][CH2:19][CH3:20])[n:15]3)[CH2:6][CH:7]([CH2:8][CH2:9]1)[CH2:10][CH2:11]2>>[N:2]([C:3]12[c:4]3[n:5]([c:12](=[O:30])[c:13]([O:21][C:22](=[O:23])[c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[c:14]([C:16](=[O:17])[O:18][CH2:19][CH3:20])[n:15]3)[CH2:6][CH:7]([CH2:8][CH2:9]1)[CH2:10][CH2:11]2)([CH2:36][CH3:37])[CH2:38][c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1

Participants

8

Reactant 7

HCID 111,2-DichloroethaneHCID 176Acetic AcidHCID 177AcetaldehydeHCID 240BenzaldehydeHCID 313Hydrochloric AcidHCID 8471TriethylamineHCID 57904834Ethyl 1-amino-5-benzoyloxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylate

Product 1

HCID 57905266Ethyl 10-(benzyl(ethyl)amino)-4-oxo-3-((phenylcarbonyl)oxy)-4,6,7,8,9,10-hexahydro-7,10-ethanopyrimido[1,2-a]azepine-2-carboxylate

Sources & evidence

ORD record
ord-ef620d5f97cd49e38766d68cf59ea459
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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