About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one (PubChem CID 167525002) has the molecular formula C28H29FN2O5S
and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one.
Molecular Properties
| Compound Name | 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one |
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| PubChem CID | 167525002 |
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| Molecular Formula | C28H29FN2O5S |
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| Molecular Weight | 524.61 g/mol |
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| Exact Mass | 524.18 |
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| IUPAC Name | 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one |
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| SMILES | O=c1cc(CN2CCc3ccccc3C2)occ1OCC1CC2(C1)CN(S(=O)(=O)c1ccc(F)cc1)C2 |
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| InChI | InChI=1S/C28H29FN2O5S/c29-23-5-7-25(8-6-23)37(33,34)31-18-28(19-31)12-20(13-28)16-36-27-17-35-24(11-26(27)32)15-30-10-9-21-3-1-2-4-22(21)14-30/h1-8,11,17,20H,9-10,12-16,18-19H2 |
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| InChIKey | CAJGGPRXAPEUEV-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 80.06 Ų |
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| H-Bond Donors | |
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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 | 524.61 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one (CID 167525002) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one is O=c1cc(CN2CCc3ccccc3C2)occ1OCC1CC2(C1)CN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one?
The InChIKey is CAJGGPRXAPEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c29-23-5-7-25(8-6-23)37(33,34)31-18-28(19-31)12-20(13-28)16-36-27-17-35-24(11-26(27)32)15-30-10-9-21-3-1-2-4-22(21)14-30/h1-8,11,17,20H,9-10,12-16,18-19H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one has a molecular weight of 524.61 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[[2-(4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]methoxy]pyran-4-one is sourced from PubChem (CID 167525002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).