About N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 58102053) has the molecular formula C30H38FN5O3S
and a molecular weight of 567.73 g/mol. Its IUPAC name is N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.
Molecular Properties
| Compound Name | N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide |
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| PubChem CID | 58102053 |
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| Molecular Formula | C30H38FN5O3S |
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| Molecular Weight | 567.73 g/mol |
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| Exact Mass | 567.27 |
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| IUPAC Name | N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide |
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| SMILES | CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(F)(C6)C5)c4ccccc43)cc2)CC1 |
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| InChI | InChI=1S/C30H38FN5O3S/c1-40(38,39)34-12-10-33(11-13-34)24-6-8-25(9-7-24)35-14-15-36(27-5-3-2-4-26(27)35)29(37)32-28-22-16-21-17-23(28)20-30(31,18-21)19-22/h2-9,21-23,28H,10-20H2,1H3,(H,32,37) |
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| InChIKey | KHXOFQXFPUAWTD-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 76.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.73 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 58102053) is N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(F)(C6)C5)c4ccccc43)cc2)CC1.
What is the InChIKey of N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is KHXOFQXFPUAWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-40(38,39)34-12-10-33(11-13-34)24-6-8-25(9-7-24)35-14-15-36(27-5-3-2-4-26(27)35)29(37)32-28-22-16-21-17-23(28)20-30(31,18-21)19-22/h2-9,21-23,28H,10-20H2,1H3,(H,32,37).
What are the key properties of N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 567.73 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-adamantyl)-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 58102053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).