Hydrochloric Acid → 13-cyclohexyl-N-((dimethylamino)sulfonyl)-3-methoxy-6-(4-((3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl)carbonyl)-1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

HRID 96231Notes

Reaction equation

HRID 96231 reaction equation
[B-:64]([F:65])([F:66])([F:67])[F:68].[CH2:47]([N+:48]([CH2:49][CH2:50][CH2:51][CH3:52])([CH2:53][CH2:54][CH2:55][CH3:56])[CH2:57][CH2:58][CH2:59][CH3:60])[CH2:61][CH2:62][CH3:63].[CH2:97]1[O:98][CH2:99][CH2:100][CH2:101]1.[CH3:102][OH:103].[CH3:109][N:110]([c:111]1[cH:112][cH:113][n:114][cH:115][cH:116]1)[CH3:117].[CH3:88][N:89]1[CH2:90][CH:91]2[CH2:92][CH2:93][CH:94]([CH2:95]1)[NH:96]2.[CH:1]1([c:7]2[c:8]3[cH:9][cH:10][c:11]([C:37]([NH:38][S:39](=[O:40])(=[O:41])[N:42]([CH3:43])[CH3:44])=[O:45])[cH:12][c:13]3[n:14]3[c:15]2-[c:16]2[c:17]([cH:31][c:32]([O:35][CH3:36])[cH:33][cH:34]2)[CH:18]=[C:19]([c:21]2[o:22][cH:23][c:24]([C:26](=[O:27])[O:28][CH2:29][CH3:30])[n:25]2)[CH2:20]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[ClH:86].[ClH:87].[O:104]=[CH:105][N:106]([CH3:107])[CH3:108].[OH-:46].[OH2:118].[n:69]1([O:70][C:71]([N:72]([CH3:73])[CH3:74])=[N+:75]([CH3:76])[CH3:77])[c:78]2[cH:79][cH:80][cH:81][cH:82][c:83]2[n:84][n:85]1>>[CH:1]1([c:7]2[c:8]3[cH:9][cH:10][c:11]([C:37]([NH:38][S:39](=[O:40])(=[O:41])[N:42]([CH3:43])[CH3:44])=[O:45])[cH:12][c:13]3[n:14]3[c:15]2-[c:16]2[c:17]([cH:31][c:32]([O:35][CH3:36])[cH:33][cH:34]2)[CH:18]=[C:19]([c:21]2[o:22][cH:23][c:24]([C:26](=[O:27])[N:96]4[CH:91]5[CH2:90][N:89]([CH3:88])[CH2:95][CH:94]4[CH2:93][CH2:92]5)[n:25]2)[CH2:20]3)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

13

Reactant 12

HCID 313Hydrochloric Acid2×HCID 887MethanolHCID 961HydroxideHCID 962WaterHCID 6228DimethylformamideHCID 8028TetrahydrofuranHCID 142844-(Dimethylamino)pyridineHCID 16028TetrabutylammoniumHCID 26255TetrafluoroborateHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 123789003-Methyl-3,8-diazabicyclo(3.2.1)octaneHCID 59133915Ethyl 2-(13-cyclohexyl-10-(((dimethylamino)sulfonyl)carbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carboxylate

Product 1

HCID 5913395113-cyclohexyl-N-((dimethylamino)sulfonyl)-3-methoxy-6-(4-((3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl)carbonyl)-1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

Sources & evidence

ORD record
ord-474fd88de0eb4735812e863bf0c3b64a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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