Hydrochloric Acid → 3-(Benzyloxy)-N-(4-fluoro-2-(4,4,5-trimethyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)benzyl)-4-oxo-6,7,8,9-tetrahydro-4H-7,10-ethanopyrimido[1,2-a][1,3]diazepine-2-carboxamide

HRID 686699Notes

Reaction equation

HRID 686699 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]([C:23](=[O:24])[OH:25])[n:11][c:12]2[n:13]([c:21]1=[O:22])[CH2:14][CH:15]1[CH2:16][CH2:17][N:18]2[CH2:19][CH2:20]1.[CH3:79][N:80]([CH3:81])[c:82]1[cH:83][cH:84][n:85][cH:86][cH:87]1.[CH3:93][CH2:94][O:95][C:96](=[O:97])[CH3:98].[CH:70]([N:71]([CH:72]([CH3:73])[CH3:74])[CH2:75][CH3:76])([CH3:77])[CH3:78].[ClH:26].[F:27][c:28]1[cH:29][c:30]([N:36]2[S:37](=[O:44])(=[O:45])[N:38]([CH3:43])[C:39]([CH3:41])([CH3:42])[CH2:40]2)[c:31]([CH2:34][NH2:35])[cH:32][cH:33]1.[O:88]=[CH:89][N:90]([CH3:91])[CH3:92].[P-:46]([F:47])([F:48])([F:49])([F:50])([F:51])[F:52].[n:53]1([O:54][C:55]([N:56]([CH3:57])[CH3:58])=[N+:59]([CH3:60])[CH3:61])[c:62]2[n:63][cH:64][cH:65][cH:66][c:67]2[n:68][n:69]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]([C:23](=[O:25])[NH:35][CH2:34][c:31]2[c:30]([N:36]3[S:37](=[O:44])(=[O:45])[N:38]([CH3:43])[C:39]([CH3:41])([CH3:42])[CH2:40]3)[cH:29][c:28]([F:27])[cH:33][cH:32]2)[n:11][c:12]2[n:13]([c:21]1=[O:22])[CH2:14][CH:15]1[CH2:16][CH2:17][N:18]2[CH2:19][CH2:20]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 142844-(Dimethylamino)pyridineHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 579048021-(4-Fluoro-2-(4,4,5-trimethyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)phenyl)methanamineHCID 579050733-(Benzyloxy)-4-oxo-6,7,8,9-tetrahydro-4H-7,10-ethanopyrimido[1,2-a][1,3]diazepine-2-carboxylic acid

Product 1

HCID 579052343-(Benzyloxy)-N-(4-fluoro-2-(4,4,5-trimethyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)benzyl)-4-oxo-6,7,8,9-tetrahydro-4H-7,10-ethanopyrimido[1,2-a][1,3]diazepine-2-carboxamide

Sources & evidence

ORD record
ord-60602c47de7d46b7b6c9098875d6eeb4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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