About 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121305385) has the molecular formula C30H35FN4O3
and a molecular weight of 518.63 g/mol. Its IUPAC name is 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
Molecular Properties
| Compound Name | 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one |
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| PubChem CID | 121305385 |
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| Molecular Formula | C30H35FN4O3 |
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| Molecular Weight | 518.63 g/mol |
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| Exact Mass | 518.27 |
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| IUPAC Name | 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one |
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| SMILES | COc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(CCC3CCN(C(C)=O)CC3)n2)cc1 |
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| InChI | InChI=1S/C30H35FN4O3/c1-20(36)34-16-14-21(15-17-34)6-11-27-26(19-35(32-27)18-22-4-7-23(38-3)8-5-22)24-9-12-28-25(30(24)31)10-13-29(37)33(28)2/h4-5,7-9,12,19,21H,6,10-11,13-18H2,1-3H3 |
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| InChIKey | AONCPFQLOONMFW-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.63 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121305385) is 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is COc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(CCC3CCN(C(C)=O)CC3)n2)cc1.
What is the InChIKey of 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is AONCPFQLOONMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-20(36)34-16-14-21(15-17-34)6-11-27-26(19-35(32-27)18-22-4-7-23(38-3)8-5-22)24-9-12-28-25(30(24)31)10-13-29(37)33(28)2/h4-5,7-9,12,19,21H,6,10-11,13-18H2,1-3H3.
What are the key properties of 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 518.63 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).