Sodium ion → tert-Butyl {1-[4-(2-{4-[acetyl(methyl)amino]phenyl}-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl)phenyl]cyclobutyl}carbamate

HRID 677609Notes

Reaction equation

HRID 677609 reaction equation
[Br:1][c:2]1[n:3][c:4]2[n:5]([c:19]1-[c:20]1[cH:21][cH:22][c:23]([C:26]3([NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[CH2:27][CH2:28][CH2:29]3)[cH:24][cH:25]1)-[c:6]1[c:7]([n:15][cH:16][cH:17][cH:18]1)[NH:8][c:9]1[c:10]-2[cH:11][cH:12][cH:13][cH:14]1.[C:58](=[O:59])([O-:60])[O-:61].[CH3:38][N:39]([C:40]([CH3:41])=[O:42])[c:43]1[cH:44][cH:45][c:46]([B:49]2[O:50][C:51]([CH3:52])([CH3:53])[C:54]([CH3:55])([CH3:56])[O:57]2)[cH:47][cH:48]1.[CH3:69][CH2:70][O:71][C:72]([CH3:73])=[O:74].[Na+:62].[Na+:63].[O:64]=[CH:65][N:66]([CH3:67])[CH3:68]>>[c:2]1(-[c:46]2[cH:45][cH:44][c:43]([N:39]([CH3:38])[C:40]([CH3:41])=[O:42])[cH:48][cH:47]2)[n:3][c:4]2[n:5]([c:19]1-[c:20]1[cH:21][cH:22][c:23]([C:26]3([NH:30][C:31]([O:32][C:33]([CH3:34])([CH3:35])[CH3:36])=[O:37])[CH2:27][CH2:28][CH2:29]3)[cH:24][cH:25]1)-[c:6]1[c:7]([n:15][cH:16][cH:17][cH:18]1)[NH:8][c:9]1[c:10]-2[cH:11][cH:12][cH:13][cH:14]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 59232387N-methyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamideHCID 136331865tert-butyl {1-[4-(2-bromo-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl)phenyl]cyclobutyl}carbamate

Product 1

HCID 69087686tert-Butyl {1-[4-(2-{4-[acetyl(methyl)amino]phenyl}-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl)phenyl]cyclobutyl}carbamate

Sources & evidence

ORD record
ord-46fb6077f95e4ac892cde27071fde4c6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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