Ethanol → tert-butyl N-[1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate

HRID 666812Notes

Reaction equation

HRID 666812 reaction equation
[Br:1][c:2]1[c:3](-[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[n:4][c:5]2[n:6]1-[c:7]1[c:8]([n:16][cH:17][cH:18][cH:19]1)[NH:9][c:10]1[c:11]-2[cH:12][cH:13][cH:14][cH:15]1.[C:29](=[O:30])([OH:31])[O-:32].[CH3:26][CH2:27][OH:28].[CH3:34][C:35]1([CH3:36])[C:37]([CH3:38])([CH3:39])[O:40][B:41]([c:42]2[cH:43][cH:44][c:45]([CH:48]([CH3:49])[NH:50][C:51]([O:52][C:53]([CH3:54])([CH3:55])[CH3:56])=[O:57])[cH:46][cH:47]2)[O:58]1.[CH3:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[Na+:33]>>[c:2]1(-[c:42]2[cH:43][cH:44][c:45]([CH:48]([CH3:49])[NH:50][C:51]([O:52][C:53]([CH3:54])([CH3:55])[CH3:56])=[O:57])[cH:46][cH:47]2)[c:3](-[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[n:4][c:5]2[n:6]1-[c:7]1[c:8]([n:16][cH:17][cH:18][cH:19]1)[NH:9][c:10]1[c:11]-2[cH:12][cH:13][cH:14][cH:15]1

Participants

7

Reactant 6

HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 23134405Tert-butyl 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethylcarbamateHCID 675030133-bromo-2-phenyl-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepine

Product 1

HCID 77601267tert-butyl N-[1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate

Sources & evidence

ORD record
ord-6db21d6f946f4f6282a02c8b4cceb0a2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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