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

C₂₄H₂₁BrCl₂N₂O₂CAS 1616289-36-1520.25 g/mol

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Amide Aryl halide Ether Lactam

Properties

Molecular formula: C₂₄H₂₁BrCl₂N₂O₂
Molar mass: 520.25 g/mol
Exact mass: 518.0163 Da
logP: 6.55Crippen estimate
Polar surface area: 42.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1616289-36-1

SMILES

Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1

InChIKey

LSKDVGRNNJFMDH-UHFFFAOYSA-N

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.66 (s, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 6.49 (s, 1H), 5.09 (s, 2H), 4.37 (s, 2H), 3.69 (t, J = 7.0 Hz, 2H), 3.14 (t, J = 7.0 Hz, 2H), 2.55 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 179.7, 164.8, 158.3, 144.8, 143.1, 140.8, 136.3, 136.2, 134.9, 134.5, 128.5, 127.5, 126.9, 122.0, 121.5, 117.5, 74.8, 51.7, 45.6, 23.8, 23.2, 19.8.

[M + H]+

[M + H]+ Calcd for C24H22BrCl2N2O2 519.0236

[M + Na]+

[M + Na]+ Calcd for C24H21BrCl2N2NaO2 541.0056

[M − H]−

[M − H]− Calcd for C24H20BrCl2N2O2 517.0091

Elemental analysis

Anal. Calcd for C24H21BrCl2N2O2: C, 55.41; H, 4.07; N, 5.38.

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Names and synonyms

2 names

7-Bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1(2H)-isoquinolinone
1(2H)-Isoquinolinone, 7-bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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5-Benzyloxy-2-bromotoluene17671-75-932 % similar 4-Benzyloxy-3,5-dimethylbenzoic acid97888-80-731 % similar S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate42116-21-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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