2-((2-(benzyloxy)-4,6-dimethylpyridin-3-yl)methyl)-7-bromo-5,8-dichloro-3,4-dihydroisoquinolin-1(2H)-one

HCID 86723728

ノート反応

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基本情報

CAS: 1616289-36-1
標準SMILES: Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIKey: LSKDVGRNNJFMDH-UHFFFAOYSA-N
分子式: C24H21BrCl2N2O2
平均分子量: 520.2 g/mol
単同位体質量: 518.01634537

名称と識別子

優先名称: 2-((2-(benzyloxy)-4,6-dimethylpyridin-3-yl)methyl)-7-bromo-5,8-dichloro-3,4-dihydroisoquinolin-1(2H)-one
IUPAC: 7-bromo-5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
英語名: 2-((2-(benzyloxy)-4,6-dimethylpyridin-3-yl)methyl)-7-bromo-5,8-dichloro-3,4-dihydroisoquinolin-1(2H)-one
分子式: C24H21BrCl2N2O2
分子量: 520.25

名称と別名

1616289-36-12-((2-(benzyloxy)-4,6-dimethylpyridin-3-yl)methyl)-7-bromo-5,8-dichloro-3,4-dihydroisoquinolin-1(2H)-one1(2H)-Isoquinolinone, 7-bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-2-{[2-(benzyloxy)-4,6-dimethylpyridin-3-yl]methyl}-7-bromo-5,8-dichloro-3,4-dihydroisoquinolin-1(2H)-oneTQR977SCHEMBL15814265LSKDVGRNNJFMDH-UHFFFAOYSA-NDTXSID701109123EX-A5151DB-1627767-bromo-5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxypyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one7-Bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1(2H)-isoquinolinone

データベース識別子

CAS: 1616289-36-1
PubChem CID: 86723728
DTXSID: DTXSID701109123

物性

構造計算による物性

XLogP: 6.4
極性表面積: 42.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 31
形式電荷: 0
複雑度: 620

物理化学的性質

InChI: InChI=1S/C24H21BrCl2N2O2/c1-14-10-15(2)28-23(31-13-16-6-4-3-5-7-16)18(14)12-29-9-8-17-20(26)11-19(25)22(27)21(17)24(29)30/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKey: LSKDVGRNNJFMDH-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(Cl)=CC(Br)=C2Cl)CCN1CC1=C(C)C=C(C)N=C1OCC1=CC=CC=C1