About [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
[6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 141433667) has the molecular formula C32H27F2N3O2
and a molecular weight of 523.58 g/mol. Its IUPAC name is [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone |
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| PubChem CID | 141433667 |
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| Molecular Formula | C32H27F2N3O2 |
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| Molecular Weight | 523.58 g/mol |
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| Exact Mass | 523.21 |
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| IUPAC Name | [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone |
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| SMILES | CC=CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccc4cnccc4c3)c2o1 |
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| InChI | InChI=1S/C32H27F2N3O2/c1-2-3-4-27-17-26-16-25(18-28(30(26)39-27)22-5-6-23-19-35-12-9-21(23)15-22)29-8-7-24(20-36-29)31(38)37-13-10-32(33,34)11-14-37/h2-3,5-9,12,15-20H,4,10-11,13-14H2,1H3 |
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| InChIKey | LDIPOMMATSXFHY-UHFFFAOYSA-N |
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| XLogP | 7.70 |
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| TPSA | 59.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.58 |
| LogP ≤ 5 | 7.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 141433667) is [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone is CC=CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccc4cnccc4c3)c2o1.
What is the InChIKey of [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is LDIPOMMATSXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O2/c1-2-3-4-27-17-26-16-25(18-28(30(26)39-27)22-5-6-23-19-35-12-9-21(23)15-22)29-8-7-24(20-36-29)31(38)37-13-10-32(33,34)11-14-37/h2-3,5-9,12,15-20H,4,10-11,13-14H2,1H3.
What are the key properties of [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone?
[6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 523.58 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-but-2-enyl-7-isoquinolin-6-yl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 141433667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).