About 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile
3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile (PubChem CID 143951144) has the molecular formula C24H19BrFN3O3
and a molecular weight of 496.34 g/mol. Its IUPAC name is 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile.
Molecular Properties
| Compound Name | 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile |
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| PubChem CID | 143951144 |
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| Molecular Formula | C24H19BrFN3O3 |
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| Molecular Weight | 496.34 g/mol |
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| Exact Mass | 495.06 |
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| IUPAC Name | 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile |
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| SMILES | Cc1cc(C#N)cc(Oc2c(F)c(CC(=O)N3CCc4ccccc4C3)[nH]c(=O)c2Br)c1 |
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| InChI | InChI=1S/C24H19BrFN3O3/c1-14-8-15(12-27)10-18(9-14)32-23-21(25)24(31)28-19(22(23)26)11-20(30)29-7-6-16-4-2-3-5-17(16)13-29/h2-5,8-10H,6-7,11,13H2,1H3,(H,28,31) |
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| InChIKey | BYZMIIHFVNJBHT-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 86.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.34 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile?
The IUPAC name of 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile (CID 143951144) is 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile.
What is the SMILES notation for 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile?
The canonical SMILES for 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile is Cc1cc(C#N)cc(Oc2c(F)c(CC(=O)N3CCc4ccccc4C3)[nH]c(=O)c2Br)c1.
What is the InChIKey of 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile?
The InChIKey is BYZMIIHFVNJBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3O3/c1-14-8-15(12-27)10-18(9-14)32-23-21(25)24(31)28-19(22(23)26)11-20(30)29-7-6-16-4-2-3-5-17(16)13-29/h2-5,8-10H,6-7,11,13H2,1H3,(H,28,31).
What are the key properties of 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile?
3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile has a molecular weight of 496.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-fluoro-6-oxo-1H-pyridin-4-yl]oxy]-5-methylbenzonitrile is sourced from PubChem (CID 143951144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).