About (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
(3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 11612072) has the molecular formula C26H26FN3O3
and a molecular weight of 447.51 g/mol. Its IUPAC name is (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
Molecular Properties
| Compound Name | (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one |
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| PubChem CID | 11612072 |
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| Molecular Formula | C26H26FN3O3 |
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| Molecular Weight | 447.51 g/mol |
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| Exact Mass | 447.20 |
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| IUPAC Name | (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one |
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| SMILES | COc1cc(/C=C2\CCCN(C3CCOc4cc(F)ccc43)C2=O)ccc1-n1cnc(C)c1 |
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| InChI | InChI=1S/C26H26FN3O3/c1-17-15-29(16-28-17)23-8-5-18(13-25(23)32-2)12-19-4-3-10-30(26(19)31)22-9-11-33-24-14-20(27)6-7-21(22)24/h5-8,12-16,22H,3-4,9-11H2,1-2H3/b19-12+ |
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| InChIKey | YJJRWHMYARZJNA-XDHOZWIPSA-N |
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| XLogP | 4.86 |
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| TPSA | 56.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.51 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 11612072) is (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(C3CCOc4cc(F)ccc43)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is YJJRWHMYARZJNA-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-15-29(16-28-17)23-8-5-18(13-25(23)32-2)12-19-4-3-10-30(26(19)31)22-9-11-33-24-14-20(27)6-7-21(22)24/h5-8,12-16,22H,3-4,9-11H2,1-2H3/b19-12+.
What are the key properties of (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 447.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 11612072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).