About 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane
4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane (PubChem CID 167498286) has the molecular formula C27H32ClFN2O6
and a molecular weight of 535.01 g/mol. Its IUPAC name is 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane.
Molecular Properties
| Compound Name | 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane |
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| PubChem CID | 167498286 |
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| Molecular Formula | C27H32ClFN2O6 |
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| Molecular Weight | 535.01 g/mol |
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| Exact Mass | 534.19 |
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| IUPAC Name | 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane |
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| SMILES | CC.CC.CC(Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCOCC1C(=O)O |
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| InChI | InChI=1S/C23H20ClFN2O6.2C2H6/c1-12(22(29)27-6-7-32-11-20(27)23(30)31)33-14-3-5-15-17(9-14)21(28)26-10-18(15)16-4-2-13(25)8-19(16)24;2*1-2/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,26,28)(H,30,31);2*1-2H3 |
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| InChIKey | DJOSBMBMQHRFPY-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 108.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.01 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane?
The IUPAC name of 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane (CID 167498286) is 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane.
What is the SMILES notation for 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane?
The canonical SMILES for 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane is CC.CC.CC(Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCOCC1C(=O)O.
What is the InChIKey of 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane?
The InChIKey is DJOSBMBMQHRFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O6.2C2H6/c1-12(22(29)27-6-7-32-11-20(27)23(30)31)33-14-3-5-15-17(9-14)21(28)26-10-18(15)16-4-2-13(25)8-19(16)24;2*1-2/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,26,28)(H,30,31);2*1-2H3.
What are the key properties of 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane?
4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane has a molecular weight of 535.01 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane is sourced from PubChem (CID 167498286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).