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

HRID 157808Notes

Reaction equation

HRID 157808 reaction equation
[C:1](#[N:2])[c:3]1[cH:4][c:5]([C:9]([CH2:10][C:11](=[O:12])[NH:13][c:14]2[c:15]([N+:27]([O-:29])=[O:30])[cH:16][cH:17][c:18](-[n:20]3[cH:21][c:22]([CH2:25][OH:26])[cH:23][cH:24]3)[cH:19]2)=[O:28])[cH:6][cH:7][cH:8]1.[CH2:31]1[O:32][CH2:33][CH2:34][CH2:35]1.[OH2:36]>>[C:1](#[N:2])[c:3]1[cH:4][c:5]([C:9]2=[N:27][c:15]3[c:14]([cH:19][c:18](-[n:20]4[cH:21][c:22]([CH2:25][OH:26])[cH:23][cH:24]4)[cH:17][cH:16]3)[NH:13][C:11](=[O:12])[CH2:10]2)[cH:6][cH:7][cH:8]1

Participants

4

Reactant 3

HCID 962WaterHCID 8028TetrahydrofuranHCID 185488653-(3-Cyano-phenyl)-N-[5-(3-hydroxymethyl-pyrrol-1-yl)-2-nitro-phenyl]-3-oxo-propionamide

Product 1

HCID 185488883-[7-(3-Hydroxymethyl-pyrrol-1-yl)-4-oxo-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl]-benzonitrile

Sources & evidence

ORD record
ord-aa26efaf731c4a26b975d3ac942bcff6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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