HCID178491821

3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C22H25BClFN2O3430.7 g/mol

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: COc1ccc(F)c(Cl)c1C(C)c1c[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIKey: WURYHZZSKBMXKW-UHFFFAOYSA-N
分子式: C22H25BClFN2O3
平均分子量: 430.7 g/mol
单同位素质量: 430.1630787

COMPUTED

结构计算性质

已同步

极性表面积: 56.4 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 4
重原子: 30
形式电荷: 0
复杂度: 611

REACTIONS

参与反应

8 条

HRID 99829 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

HRID 136011 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

HRID 302836 反应方程式

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

HRID 693242 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

HRID 959367 反应方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

HRID 1141948 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

HRID 1209630 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

HRID 2314766 反应方程式

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