(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1-one (HCID 86600872)

基本情報

標準SMILES: CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c(=O)[nH]ccc23)c2cc(Cl)c(F)c(O)c21
InChIKey: KCOHKFYVTWYKCM-UHFFFAOYSA-N
分子式: C22H19ClF4N2O3
平均分子量: 470.8 g/mol
単同位体質量: 470.1020328

名称と識別子

優先名称: (rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1-one
IUPAC: 5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one

名称と別名

(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1-one(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1(2H)-one(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl}amino}-isoquinolin-1(2H)-oneSCHEMBL332473(rac.) 5-{[7-Chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl) 1,2,3,4-tetrahydronaphthalen-1-yl]amino}-isoquinolin-1(2H)-one

データベース識別子

PubChem CID: 86600872

物性

構造計算による物性

XLogP: 4.8
極性表面積: 81.6 Å²
水素結合供与体数: 4
水素結合受容体数: 8
回転可能結合数: 2
重原子数: 32
形式電荷: 0
複雑度: 779

化合物ノート

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