1,2-Dichloroethane → trans-1-(4-Benzo[d]isothiazol-3-yl-cyclohexyl)-8-chloro-5-cyclobutyl-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene

HRID 1220890Notes

Reaction equation

HRID 1220890 reaction equation
[C:31]1(=[O:35])[CH2:32][CH2:33][CH2:34]1.[C:40]([O:41][BH-:42]([O:43][C:44](=[O:45])[CH3:46])[O:47][C:48](=[O:49])[CH3:50])(=[O:51])[CH3:52].[CH2:54]([N:55]([CH:56]([CH3:57])[CH3:58])[CH:59]([CH3:60])[CH3:61])[CH3:62].[CH3:36][C:37](=[O:38])[OH:39].[CH3:67][OH:68].[Cl:63][CH2:64][CH2:65][Cl:66].[Na+:53].[s:1]1[n:2][c:3]([CH:10]2[CH2:11][CH2:12][CH:13]([c:16]3[n:17][n:18][c:19]4[n:25]3-[c:24]3[c:23]([cH:29][c:28]([Cl:30])[cH:27][cH:26]3)[CH2:22][NH:21][CH2:20]4)[CH2:14][CH2:15]2)[c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2>>[s:1]1[n:2][c:3]([CH:10]2[CH2:11][CH2:12][CH:13]([c:16]3[n:17][n:18][c:19]4[n:25]3-[c:24]3[c:23]([cH:29][c:28]([Cl:30])[cH:27][cH:26]3)[CH2:22][N:21]([CH:31]3[CH2:32][CH2:33][CH2:34]3)[CH2:20]4)[CH2:14][CH2:15]2)[c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2

Participants

9

Reactant 8

HCID 111,2-DichloroethaneHCID 176Acetic AcidHCID 887MethanolHCID 923Sodium ionHCID 14496CyclobutanoneHCID 81531DiisopropylethylamineHCID 2724942TriacetoxyborohydrideHCID 54577735HCID 54577735, compound

Product 1

HCID 58484934trans-1-(4-Benzo[d]isothiazol-3-yl-cyclohexyl)-8-chloro-5-cyclobutyl-5,6-dihydro-4H-2,3,5,10b-tetraaza-benzo[e]azulene

Sources & evidence

ORD record
ord-dc4228329f49496897abed9c3da5fd0e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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