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Hydrochloric Acid → tert-butyl (1E,4E)-8-bromo-4-((3-fluoropropyl)(propyl)carbamoyl)-3H-benzo[b]azepin-2-ylcarbamate

HRID 93820
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HRID 93820 반응식
[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:23]1)[N:7]=[C:8]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:9][C:10]([C:12](=[O:13])[OH:14])=[CH:11]2.[CH3:34][CH2:35][N:36]=[C:37]=[N:38][CH2:39][CH2:40][CH2:41][N:42]([CH3:43])[CH3:44].[CH3:54][CH2:55][N:56]([CH2:57][CH3:58])[CH2:59][CH3:60].[CH3:66][CH2:67][O:68][C:69]([CH3:70])=[O:71].[ClH:45].[F:46][CH2:47][CH2:48][CH2:49][NH:50][CH2:51][CH2:52][CH3:53].[O:61]=[CH:62][N:63]([CH3:64])[CH3:65].[OH:24][n:25]1[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[n:32][n:33]1>>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:23]1)[N:7]=[C:8]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:9][C:10]([C:12](=[O:13])[N:50]([CH2:49][CH2:48][CH2:47][F:46])[CH2:51][CH2:52][CH3:53])=[CH:11]2
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 178630853-fluoro-N-propylpropan-1-amine
HCID 66959623
8-bromo-2-((tert-butoxycarbonyl)amino)-3H-benzo[b]azepine-4-carboxylic acid

생성물 1

HCID 86653486tert-butyl (1E,4E)-8-bromo-4-((3-fluoropropyl)(propyl)carbamoyl)-3H-benzo[b]azepin-2-ylcarbamate

출처 및 근거

ORD 기록
ord-bc935ad1e27e4e909b0e7e9e9834f2bf
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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