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Molecule
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
Identifiers
CAS Registry Number
1616289-36-1
SMILES
Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChI Key
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
Names and Synonyms
- 7-Bromo-5,8-Dichloro-2-[[4,6-Dimethyl-2-(Phenylmethoxy)-3-Pyridinyl]Methyl]-3,4-Dihydro-1(2H)-Isoquinolinone Synonym
- 1(2H)-Isoquinolinone, 7-bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro- Synonym
- 7-Bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1(2H)-isoquinolinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.25 g/mol | CAS Common Chemistry |
| 520.2540000000002 g/mol | RDKit | |
| 520.254 g/mol | RDKit | |
| 520.248 g/mol | chempirical lib | |
| 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 |
| 42.43 Ų | RDKit | |
| 41.67 Ų | chempirical lib | |
| LogP | 6.545240000000005 | RDKit |
| 6.5452 | RDKit | |
| Molar Refractivity | 127.09150000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 518.0163453719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 520.25 g/mol. Edit any field — others recompute live.
