HRID1127519

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID81531

Diisopropylethylamine

C8H19N

HCID12400734

5-Cyanopyridine-2-carboxylic acid

C7H4N2O2

结构：CC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1

HCID66665339

Racemic [5-(5-amino-2-fluoro-phenyl)-5-difluoromethyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-yl]-carbamic acid tert-butyl ester

C17H22F3N3O3

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC1=NC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)CCOC1

HCID66666437

tert-butyl N-[5-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate

C24H24F3N5O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2576793780d240c6a359641d42b6ef04
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8]1=[N:14][C:13]([CH:15]([F:16])[F:17])([c:18]2[c:19]([F:25])[cH:20][cH:21][c:22]([NH2:24])[cH:23]2)[CH2:12][CH2:11][O:10][CH2:9]1)=[O:26].[C:27](#[N:28])[c:29]1[cH:30][cH:31][c:32]([C:35](=[O:36])[OH:37])[n:33][cH:34]1.[CH2:38]([Cl:39])[CH2:40][Cl:41].[CH:42]([N:43]([CH2:44][CH3:45])[CH:46]([CH3:47])[CH3:48])([CH3:49])[CH3:50].[O:51]=[CH:52][N:53]([CH3:54])[CH3:55]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8]1=[N:14][C:13]([CH:15]([F:16])[F:17])([c:18]2[c:19]([F:25])[cH:20][cH:21][c:22]([NH:24][C:35]([c:32]3[cH:31][cH:30][c:29]([C:27]#[N:28])[cH:34][n:33]3)=[O:36])[cH:23]2)[CH2:12][CH2:11][O:10][CH2:9]1)=[O:26]