(4-Fluoro-2-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl acetate
基本情報
- 標準SMILES
CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3- InChIKey
IYFYLBRGTQCCGW-UHFFFAOYSA-N- 分子式
- C25H28BFN2O5S
- 平均分子量
- 498.4 g/mol
- 単同位体質量
- 498.1796015
名称と識別子
- 優先名称
- (4-Fluoro-2-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl acetate
- IUPAC
- [4-fluoro-2-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
名称と別名
SCHEMBL10265733IYFYLBRGTQCCGW-UHFFFAOYSA-N(4-fluoro-2-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]-trideca-1(9),2(7),3-trien-5-yl}-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl acetate(4-Fluoro-2-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl Acetate(4-fluoro-2-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-5-yl}-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl acetate(4-fluoro-2-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-5-yl}-6-(tetra-methyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl acetate
データベース識別子
- PubChem CID
- 58043634
物性
構造計算による物性
- 極性表面積
- 106 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 872
関連反応
17 件
化合物ノート
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