3-(Phenylmethyl)-N-[(3S)-2,3,4,5-tetrahydro-7-(3-hydroxy-3-methyl-1-butyn-1-y...
C25H25N5O4
2382811-41-6 Copyright (C) 2025 ACS
 34 37  0  0  1  0  0  0  0  0999 V2000
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M  END
> <cas.rn>
2382811-41-6

> <ca.index.name>
1H-1,2,4-Triazole-5-carboxamide, 3-(phenylmethyl)-N-[(3S)-2,3,4,5-tetrahydro-7-(3-hydroxy-3-methyl-1-butyn-1-yl)-5-methyl-4-oxo-1,5-benzoxazepin-3-yl]-

> <molecular.formula>
C25H25N5O4

> <smiles.canonical>
O=C(NC1C(=O)N(C2=CC(C#CC(O)(C)C)=CC=C2OC1)C)C3=NN=C(N3)CC=4C=CC=CC4

> <smiles.isomeric>
CN1C=2C(OC[C@H](NC(=O)C=3NC(CC4=CC=CC=C4)=NN3)C1=O)=CC=C(C#CC(C)(C)O)C2

> <molecular.weight>
459.50

> <density.predicted>
1.396±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.763±0.40    Most Acidic Temp: 25 °C

$$$$
