About [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium
[2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium (PubChem CID 147172423) has the molecular formula C23H30FN4O2+
and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium.
Molecular Properties
| Compound Name | [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium |
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| PubChem CID | 147172423 |
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| Molecular Formula | C23H30FN4O2+ |
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| Molecular Weight | 413.52 g/mol |
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| Exact Mass | 413.23 |
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| IUPAC Name | [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium |
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| SMILES | [H]/N=C(/c1c([NH2+]C)ccc(OC)c1F)C(C)CC(=O)N1C2CC3CC1CC(C#N)(C3)C2 |
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| InChI | InChI=1S/C23H29FN4O2/c1-13(22(26)20-17(27-2)4-5-18(30-3)21(20)24)6-19(29)28-15-7-14-8-16(28)11-23(9-14,10-15)12-25/h4-5,13-16,26-27H,6-11H2,1-3H3/p+1/b26-22+ |
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| InChIKey | BXZBODVPXRGPST-XTCLZLMSSA-O |
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| XLogP | 2.74 |
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| TPSA | 93.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 413.52 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium?
The IUPAC name of [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium (CID 147172423) is [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium.
What is the SMILES notation for [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium?
The canonical SMILES for [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium is [H]/N=C(/c1c([NH2+]C)ccc(OC)c1F)C(C)CC(=O)N1C2CC3CC1CC(C#N)(C3)C2.
What is the InChIKey of [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium?
The InChIKey is BXZBODVPXRGPST-XTCLZLMSSA-O. The full InChI is InChI=1S/C23H29FN4O2/c1-13(22(26)20-17(27-2)4-5-18(30-3)21(20)24)6-19(29)28-15-7-14-8-16(28)11-23(9-14,10-15)12-25/h4-5,13-16,26-27H,6-11H2,1-3H3/p+1/b26-22+.
What are the key properties of [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium?
[2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium has a molecular weight of 413.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium is sourced from PubChem (CID 147172423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).