About 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (PubChem CID 167037142) has the molecular formula C27H23FN6O
and a molecular weight of 466.52 g/mol. Its IUPAC name is 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile |
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| PubChem CID | 167037142 |
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| Molecular Formula | C27H23FN6O |
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| Molecular Weight | 466.52 g/mol |
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| Exact Mass | 466.19 |
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| IUPAC Name | 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile |
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| SMILES | C=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1 |
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| InChI | InChI=1S/C27H23FN6O/c1-3-22(35)34-14-27(15-34)9-10-33(13-27)26-18(11-29)24(17-5-4-6-20(28)25(17)31-26)23-16(2)7-8-21-19(23)12-30-32-21/h3-8,12H,1,9-10,13-15H2,2H3,(H,30,32) |
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| InChIKey | ZUQJCZBAPQKFLW-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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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 | 466.52 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The IUPAC name of 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile (CID 167037142) is 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The canonical SMILES for 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(F)cccc4c(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1.
What is the InChIKey of 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
The InChIKey is ZUQJCZBAPQKFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c1-3-22(35)34-14-27(15-34)9-10-33(13-27)26-18(11-29)24(17-5-4-6-20(28)25(17)31-26)23-16(2)7-8-21-19(23)12-30-32-21/h3-8,12H,1,9-10,13-15H2,2H3,(H,30,32).
What are the key properties of 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile?
8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile has a molecular weight of 466.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 167037142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).