About 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one
5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one (PubChem CID 71152770) has the molecular formula C29H30ClFN4O3
and a molecular weight of 537.04 g/mol. Its IUPAC name is 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one.
Molecular Properties
| Compound Name | 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one |
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| PubChem CID | 71152770 |
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| Molecular Formula | C29H30ClFN4O3 |
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| Molecular Weight | 537.04 g/mol |
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| Exact Mass | 536.20 |
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| IUPAC Name | 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one |
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| SMILES | COc1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(Cl)cccc6n(C)c5=O)(CC3)CO4)c2n1 |
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| InChI | InChI=1S/C29H30ClFN4O3/c1-35-24-5-3-4-21(30)20(24)14-18(27(35)36)15-33-28-10-12-29(13-11-28,38-17-28)9-8-19-22(31)16-32-23-6-7-25(37-2)34-26(19)23/h3-7,14,16,33H,8-13,15,17H2,1-2H3 |
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| InChIKey | WTRPASPANYIXJV-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 78.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 537.04 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?
The IUPAC name of 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one (CID 71152770) is 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?
The canonical SMILES for 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one is COc1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(Cl)cccc6n(C)c5=O)(CC3)CO4)c2n1.
What is the InChIKey of 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?
The InChIKey is WTRPASPANYIXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-35-24-5-3-4-21(30)20(24)14-18(27(35)36)15-33-28-10-12-29(13-11-28,38-17-28)9-8-19-22(31)16-32-23-6-7-25(37-2)34-26(19)23/h3-7,14,16,33H,8-13,15,17H2,1-2H3.
What are the key properties of 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?
5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one has a molecular weight of 537.04 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 71152770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).