About 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one (PubChem CID 176912164) has the molecular formula C27H34FN5O4
and a molecular weight of 511.60 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one.
Molecular Properties
| Compound Name | 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one |
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| PubChem CID | 176912164 |
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| Molecular Formula | C27H34FN5O4 |
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| Molecular Weight | 511.60 g/mol |
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| Exact Mass | 511.26 |
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| IUPAC Name | 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one |
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| SMILES | CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(N4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1 |
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| InChI | InChI=1S/C27H34FN5O4/c1-17(34)31-8-4-18(5-9-31)14-37-20-12-21(28)23-22(13-20)29-26(30-24(23)35)33-15-27(16-33)6-10-32(11-7-27)25(36)19-2-3-19/h12-13,18-19H,2-11,14-16H2,1H3,(H,29,30,35) |
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| InChIKey | LQJJPKUJXOCAOG-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 98.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 511.60 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one (CID 176912164) is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(N4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is LQJJPKUJXOCAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-17(34)31-8-4-18(5-9-31)14-37-20-12-21(28)23-22(13-20)29-26(30-24(23)35)33-15-27(16-33)6-10-32(11-7-27)25(36)19-2-3-19/h12-13,18-19H,2-11,14-16H2,1H3,(H,29,30,35).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 511.60 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176912164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).