About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide (PubChem CID 138645274) has the molecular formula C27H49FN6O3
and a molecular weight of 524.73 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide.
Molecular Properties
| Compound Name | 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide |
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| PubChem CID | 138645274 |
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| Molecular Formula | C27H49FN6O3 |
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| Molecular Weight | 524.73 g/mol |
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| Exact Mass | 524.39 |
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| IUPAC Name | 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide |
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| SMILES | NC(N)C(C(=O)NC1CNCCC1OC1CCN(C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1 |
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| InChI | InChI=1S/C27H49FN6O3/c28-18-3-9-27(7-1-2-8-27)13-21(32-14-18)24(25(29)30)26(35)33-22-15-31-10-4-23(22)37-20-5-11-34(12-6-20)19-16-36-17-19/h18-25,31-32H,1-17,29-30H2,(H,33,35) |
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| InChIKey | XMGVLFDZOLZUKJ-UHFFFAOYSA-N |
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| XLogP | 0.61 |
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| TPSA | 126.90 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 524.73 |
| LogP ≤ 5 | 0.61 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide (CID 138645274) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1OC1CCN(C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?
The InChIKey is XMGVLFDZOLZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN6O3/c28-18-3-9-27(7-1-2-8-27)13-21(32-14-18)24(25(29)30)26(35)33-22-15-31-10-4-23(22)37-20-5-11-34(12-6-20)19-16-36-17-19/h18-25,31-32H,1-17,29-30H2,(H,33,35).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide has a molecular weight of 524.73 g/mol, XLogP of 0.61, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 138645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).