About 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one (PubChem CID 176912160) has the molecular formula C27H36FN5O4
and a molecular weight of 513.61 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one.
Molecular Properties
| Compound Name | 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one |
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| PubChem CID | 176912160 |
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| Molecular Formula | C27H36FN5O4 |
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| Molecular Weight | 513.61 g/mol |
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| Exact Mass | 513.28 |
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| IUPAC Name | 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one |
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| SMILES | CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCN(C(=O)C5CC5)CC4)nc3c2)CC1 |
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| InChI | InChI=1S/C27H36FN5O4/c1-17(34)32-9-5-18(6-10-32)16-37-21-13-22(28)25-23(14-21)29-24(30-26(25)35)15-31(2)20-7-11-33(12-8-20)27(36)19-3-4-19/h13-14,18-20H,3-12,15-16H2,1-2H3,(H,29,30,35) |
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| InChIKey | GJYHJJHLIOFTTH-UHFFFAOYSA-N |
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| XLogP | 2.53 |
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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 | 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 | 513.61 |
| LogP ≤ 5 | 2.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one (CID 176912160) is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCN(C(=O)C5CC5)CC4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is GJYHJJHLIOFTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O4/c1-17(34)32-9-5-18(6-10-32)16-37-21-13-22(28)25-23(14-21)29-24(30-26(25)35)15-31(2)20-7-11-33(12-8-20)27(36)19-3-4-19/h13-14,18-20H,3-12,15-16H2,1-2H3,(H,29,30,35).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 513.61 g/mol, XLogP of 2.53, 7 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-[[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]methyl]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176912160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).