About (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
(3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 58223191) has the molecular formula C26H26FN3O2
and a molecular weight of 431.51 g/mol. Its IUPAC name is (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
Molecular Properties
| Compound Name | (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one |
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| PubChem CID | 58223191 |
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| Molecular Formula | C26H26FN3O2 |
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| Molecular Weight | 431.51 g/mol |
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| Exact Mass | 431.20 |
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| IUPAC Name | (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one |
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| SMILES | Cc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCOc5cc(F)ccc54)C3=O)cc2C)cn1 |
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| InChI | InChI=1S/C26H26FN3O2/c1-17-12-19(5-8-23(17)29-15-18(2)28-16-29)13-20-4-3-10-30(26(20)31)24-9-11-32-25-14-21(27)6-7-22(24)25/h5-8,12-16,24H,3-4,9-11H2,1-2H3/b20-13+/t24-/m0/s1 |
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| InChIKey | XUNFCNJJELROEK-RPISRQAYSA-N |
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| XLogP | 5.16 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.51 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 58223191) is (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is Cc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCOc5cc(F)ccc54)C3=O)cc2C)cn1.
What is the InChIKey of (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is XUNFCNJJELROEK-RPISRQAYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-12-19(5-8-23(17)29-15-18(2)28-16-29)13-20-4-3-10-30(26(20)31)24-9-11-32-25-14-21(27)6-7-22(24)25/h5-8,12-16,24H,3-4,9-11H2,1-2H3/b20-13+/t24-/m0/s1.
What are the key properties of (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 431.51 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 58223191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).