Dichloromethane → 3-(7-Cyclopropyl-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-benzonitrile

반응식

[C:1]([O:2][C:3](=[O:4])[NH:7][c:8]1[c:9]([NH:17][C:18]([CH2:19][C:20](=[O:5])[c:22]2[cH:23][c:24]([C:28]#[N:29])[cH:25][cH:26][cH:27]2)=[O:30])[cH:10][c:11]([CH:14]2[CH2:15][CH2:16]2)[cH:12][cH:13]1)([CH3:6])([CH3:21])[CH3:31].[Cl:39][CH2:40][Cl:41].[F:32][C:33]([F:34])([F:35])[C:36]([OH:37])=[O:38]>>[N:7]1=[C:20]([c:22]2[cH:23][c:24]([C:28]#[N:29])[cH:25][cH:26][cH:27]2)[CH2:19][C:18](=[O:30])[NH:17][c:9]2[c:8]1[cH:13][cH:12][c:11]([CH:14]1[CH2:15][CH2:16]1)[cH:10]2

참가 물질

반응물 3

HCID 6344Dichloromethane

HCID 6422Trifluoroacetic acid

HCID 86588063{2-[3-(3-Cyano-phenyl)-3-oxo-propionylamino]-4-cyclopropyl-phenyl}-carbamic acid tert.-butyl ester

생성물 1

HCID 222249463-(7-Cyclopropyl-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)-benzonitrile

출처 및 근거

ORD 기록: ord-9d550c98fd68431aba92ee91134790ec
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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