About 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone
1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone (PubChem CID 123414532) has the molecular formula C32H39FN4O
and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone.
Molecular Properties
| Compound Name | 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone |
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| PubChem CID | 123414532 |
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| Molecular Formula | C32H39FN4O |
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| Molecular Weight | 514.69 g/mol |
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| Exact Mass | 514.31 |
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| IUPAC Name | 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone |
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| SMILES | CCC(C)C(/N=C(/C(=O)N1CCN(/C2=N/C=C(F)C=C(C)CC2)CC1)c1ccccc1C)c1ccccc1 |
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| InChI | InChI=1S/C32H39FN4O/c1-5-24(3)30(26-12-7-6-8-13-26)35-31(28-14-10-9-11-25(28)4)32(38)37-19-17-36(18-20-37)29-16-15-23(2)21-27(33)22-34-29/h6-14,21-22,24,30H,5,15-20H2,1-4H3/b23-21?,27-22?,34-29+,35-31+ |
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| InChIKey | OEAGNYLLRAWSBG-GOWOLEOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 48.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.69 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
The IUPAC name of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone (CID 123414532) is 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone.
What is the SMILES notation for 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
The canonical SMILES for 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone is CCC(C)C(/N=C(/C(=O)N1CCN(/C2=N/C=C(F)C=C(C)CC2)CC1)c1ccccc1C)c1ccccc1.
What is the InChIKey of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
The InChIKey is OEAGNYLLRAWSBG-GOWOLEOYSA-N. The full InChI is InChI=1S/C32H39FN4O/c1-5-24(3)30(26-12-7-6-8-13-26)35-31(28-14-10-9-11-25(28)4)32(38)37-19-17-36(18-20-37)29-16-15-23(2)21-27(33)22-34-29/h6-14,21-22,24,30H,5,15-20H2,1-4H3/b23-21?,27-22?,34-29+,35-31+.
What are the key properties of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone has a molecular weight of 514.69 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone is sourced from PubChem (CID 123414532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).