$Ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate 分子结构式$

HCID21930923

Ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate

ethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C22H17N3O2355.4 g/mol

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IDENTITY

结构与身份

标准SMILES: C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
分子式: C22H17N3O2
平均分子量: 355.4 g/mol
单同位素质量: 355.13207679

COMPUTED

结构计算性质

等待补全

XLogP: 3.6
极性表面积: 56.5 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 5
重原子: 27
形式电荷: 0
复杂度: 631

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 8 条

xhe-ii-053imidazobenzodiazepine, 6SCHEMBL638718CHEMBL522055BDBM25883HZYHQJXUEKIREU-UHFFFAOYSA-NEthyl 8-acetylenyl-6-phenyl-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylateethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-2009_11 · 10.6084/m9.figshare.5104873.v1 · US07618958B2

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