Lithium ion → [1-(2-Benzyloxy-ethyl)-2-oxo-5-(2,2,2-trifluoro-ethyl)-2,3,4,5-tetrahydro-1h-benzo[b][1,4]diazepin-3-yl]-carbamic acid tert-butyl ester

HRID 1218595Notes

Reaction equation

HRID 1218595 reaction equation
[Br:26][CH2:27][CH2:28][O:29][CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]1[C:9](=[O:24])[NH:10][c:11]2[c:12]([cH:20][cH:21][cH:22][cH:23]2)[N:13]([CH2:15][C:16]([F:17])([F:18])[F:19])[CH2:14]1)=[O:25].[CH3:39][Si:40]([N-:41][Si:42]([CH3:43])([CH3:44])[CH3:45])([CH3:46])[CH3:47].[I-:37].[Li+:38].[Li+:48]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]1[C:9](=[O:24])[N:10]([CH2:27][CH2:28][O:29][CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[c:11]2[c:12]([cH:20][cH:21][cH:22][cH:23]2)[N:13]([CH2:15][C:16]([F:17])([F:18])[F:19])[CH2:14]1)=[O:25]

Participants

6

Reactant 5

HCID 28486Lithium ion2×HCID 30165Iodide IonHCID 73833Benzene, ((2-bromoethoxy)methyl)-HCID 3280088Npc316347HCID 68974390tert-butyl N-[2-oxo-5-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

Product 1

HCID 59718688[1-(2-Benzyloxy-ethyl)-2-oxo-5-(2,2,2-trifluoro-ethyl)-2,3,4,5-tetrahydro-1h-benzo[b][1,4]diazepin-3-yl]-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-70364c4bfc9d42ff9ec1290615d25a55
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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