About 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11756466) has the molecular formula C28H28FN3O6
and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
Molecular Properties
| Compound Name | 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one |
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| PubChem CID | 11756466 |
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| Molecular Formula | C28H28FN3O6 |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.20 |
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| IUPAC Name | 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one |
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| SMILES | COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 |
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| InChI | InChI=1S/C28H28FN3O6/c1-18(19-7-13-31(35)14-8-19)38-26-16-25(36-2)22(15-23(26)29)27(33)30-11-9-21(10-12-30)32-24-6-4-3-5-20(24)17-37-28(32)34/h3-8,13-16,18,21H,9-12,17H2,1-2H3/t18-/m1/s1 |
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| InChIKey | CDEVBWPFXJVAJS-GOSISDBHSA-N |
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| XLogP | 4.37 |
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| TPSA | 95.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11756466) is 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is CDEVBWPFXJVAJS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28FN3O6/c1-18(19-7-13-31(35)14-8-19)38-26-16-25(36-2)22(15-23(26)29)27(33)30-11-9-21(10-12-30)32-24-6-4-3-5-20(24)17-37-28(32)34/h3-8,13-16,18,21H,9-12,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 521.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11756466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).