About 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 167237636) has the molecular formula C27H37FN4O5
and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione |
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| PubChem CID | 167237636 |
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| Molecular Formula | C27H37FN4O5 |
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| Molecular Weight | 516.61 g/mol |
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| Exact Mass | 516.27 |
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| IUPAC Name | 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione |
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| SMILES | COc1cc(C2CCN(CC(=O)N3CCC4(CCCO4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O |
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| InChI | InChI=1S/C27H37FN4O5/c1-36-23-15-19(20(28)16-22(23)29-21-3-4-24(33)30-26(21)35)18-5-10-31(11-6-18)17-25(34)32-12-8-27(9-13-32)7-2-14-37-27/h15-16,18,21,29H,2-14,17H2,1H3,(H,30,33,35) |
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| InChIKey | AXNHLRAIHUCGEL-UHFFFAOYSA-N |
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| XLogP | 2.40 |
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| TPSA | 100.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.61 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 167237636) is 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(C2CCN(CC(=O)N3CCC4(CCCO4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is AXNHLRAIHUCGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O5/c1-36-23-15-19(20(28)16-22(23)29-21-3-4-24(33)30-26(21)35)18-5-10-31(11-6-18)17-25(34)32-12-8-27(9-13-32)7-2-14-37-27/h15-16,18,21,29H,2-14,17H2,1H3,(H,30,33,35).
What are the key properties of 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 516.61 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-methoxy-4-[1-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 167237636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).