About 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139369772) has the molecular formula C31H36FN5O3
and a molecular weight of 545.66 g/mol. Its IUPAC name is 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
Molecular Properties
| Compound Name | 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one |
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| PubChem CID | 139369772 |
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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 | 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one |
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| SMILES | O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1 |
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| InChI | InChI=1S/C31H36FN5O3/c32-25-10-6-9-24(17-25)27-19-33-14-16-37(27)29(39)35-15-13-31(40,30(20-35)11-4-5-12-30)21-36-22-34-26(18-28(36)38)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 | DIWDFNQECFABMO-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 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 139369772) is 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1.
What is the InChIKey of 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is DIWDFNQECFABMO-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H36FN5O3/c32-25-10-6-9-24(17-25)27-19-33-14-16-37(27)29(39)35-15-13-31(40,30(20-35)11-4-5-12-30)21-36-22-34-26(18-28(36)38)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 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-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 3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139369772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).