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7-Bromo-5,8-Dichloro-2-[[4,6-Dimethyl-2-(Phenylmethoxy)-3-Pyridinyl]Methyl]-3,4-Dihydro-1(2H)-Isoquinolinone
CAS: 1616289-36-1 | C24H21BrCl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1616289-36-1
Molecular Formula:
C24H21BrCl2N2O2
Molecular Mass:
520.25 g/mol
Names and Synonyms:
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-
7-Bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1(2H)-isoquinolinone
Identifiers:
SMILES:
Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.25 g/mol | CAS Common Chemistry |
| 520.2540000000002 g/mol | RDKit | |
| 518.0163453719999 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(Cl)C(Br)=CC(Cl)=C2CCN1CC3=C(N=C(C=C3C)C)OCC=4C=CC=CC4 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LSKDVGRNNJFMDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1(2H)-isoquinolinone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.43000000000001 Ų | RDKit |
| LogP | 6.545240000000005 | RDKit |
| Molar Refractivity | 127.09150000000002 | RDKit |
