About 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 139369986) has the molecular formula C31H36FN5O3
and a molecular weight of 545.66 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one |
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| PubChem CID | 139369986 |
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| Molecular Formula | C31H36FN5O3 |
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| Molecular Weight | 545.66 g/mol |
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| Exact Mass | 545.28 |
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| IUPAC Name | 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one |
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| SMILES | O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1 |
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| InChI | InChI=1S/C31H36FN5O3/c32-25-10-6-9-24(17-25)26-18-28(38)36(22-34-26)21-31(40)13-15-35(20-30(31)11-4-5-12-30)29(39)37-16-14-33-19-27(37)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,33,40H,4-5,11-16,19-21H2/t27-,31+/m0/s1 |
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| InChIKey | ILTBMRXZGBSZJA-JTSJOTPCSA-N |
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| XLogP | 3.81 |
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| TPSA | 90.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.66 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 139369986) is 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.
What is the InChIKey of 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The InChIKey is ILTBMRXZGBSZJA-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H36FN5O3/c32-25-10-6-9-24(17-25)26-18-28(38)36(22-34-26)21-31(40)13-15-35(20-30(31)11-4-5-12-30)29(39)37-16-14-33-19-27(37)23-7-2-1-3-8-23/h1-3,6-10,17-18,22,27,33,40H,4-5,11-16,19-21H2/t27-,31+/m0/s1.
What are the key properties of 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 545.66 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139369986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).