About 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one (PubChem CID 23532688) has the molecular formula C31H28Cl3FN2O
and a molecular weight of 569.94 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one.
Molecular Properties
| Compound Name | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one |
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| PubChem CID | 23532688 |
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| Molecular Formula | C31H28Cl3FN2O |
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| Molecular Weight | 569.94 g/mol |
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| Exact Mass | 568.13 |
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| IUPAC Name | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one |
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| SMILES | CC(C)N1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2 |
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| InChI | InChI=1S/C31H28Cl3FN2O/c1-17(2)36-21-7-8-22(36)13-18(12-21)19-14-25(23-9-6-20(35)16-28(23)34)24-10-11-30(38)37(29(24)15-19)31-26(32)4-3-5-27(31)33/h3-6,9-11,14-18,21-22H,7-8,12-13H2,1-2H3 |
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| InChIKey | GWXQVVGHKJLDQW-UHFFFAOYSA-N |
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| XLogP | 8.88 |
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| TPSA | 25.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.94 |
| LogP ≤ 5 | 8.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one (CID 23532688) is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one is CC(C)N1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
The InChIKey is GWXQVVGHKJLDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3FN2O/c1-17(2)36-21-7-8-22(36)13-18(12-21)19-14-25(23-9-6-20(35)16-28(23)34)24-10-11-30(38)37(29(24)15-19)31-26(32)4-3-5-27(31)33/h3-6,9-11,14-18,21-22H,7-8,12-13H2,1-2H3.
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one has a molecular weight of 569.94 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one is sourced from PubChem (CID 23532688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).