Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![2-[(Pyridin-2-yl)methyl]-7-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]propyl]piperazin-1-yl]-3,4-dihydro-2H-isoquinolin-1-one 分子结构式](/api/mol/22180189/svg/360x280.svg)
HCID22180189
2-[(Pyridin-2-yl)methyl]-7-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]propyl]piperazin-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
9-[3-[4-[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
C38H38F3N5O2653.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- O=C1c2cc(N3CCN(CCCC4(C(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)ccc2CCN1Cc1ccccn1
- InChIKey
- XDQVDWOACXTUHC-UHFFFAOYSA-N
- 分子式
- C38H38F3N5O2
- 平均分子量
- 653.7 g/mol
- 单同位素质量
- 653.29775996
COMPUTED
结构计算性质
- XLogP
- 5.8
- 极性表面积
- 68.8 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 9
- 重原子
- 48
- 形式电荷
- 0
- 复杂度
- 1,090
ALIASES
名称与别名
2-[(Pyridin-2-yl)methyl]-7-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]propyl]piperazin-1-yl]-3,4-dihydro-2H-isoquinolin-1-oneSCHEMBL58636322-[(Pyridin-2-yl)methyl]-7-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]propyl]-piperazin-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
REACTIONS
