About 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline
11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline (PubChem CID 166627413) has the molecular formula C36H42FN7
and a molecular weight of 591.78 g/mol. Its IUPAC name is 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline.
Molecular Properties
| Compound Name | 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline |
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| PubChem CID | 166627413 |
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| Molecular Formula | C36H42FN7 |
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| Molecular Weight | 591.78 g/mol |
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| Exact Mass | 591.35 |
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| IUPAC Name | 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline |
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| SMILES | CC1CCN(c2cc3nc4c5ccc(N6CCN(C)CC6)cc5c5cc(N6CCN(C)CC6)ccc5c4nc3cc2F)CC1 |
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| InChI | InChI=1S/C36H42FN7/c1-24-8-10-44(11-9-24)34-23-33-32(22-31(34)37)38-35-27-6-4-25(42-16-12-40(2)13-17-42)20-29(27)30-21-26(5-7-28(30)36(35)39-33)43-18-14-41(3)15-19-43/h4-7,20-24H,8-19H2,1-3H3 |
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| InChIKey | QJCRUXRLENEIFS-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 41.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.78 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline (CID 166627413) is 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline is CC1CCN(c2cc3nc4c5ccc(N6CCN(C)CC6)cc5c5cc(N6CCN(C)CC6)ccc5c4nc3cc2F)CC1.
What is the InChIKey of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline?
The InChIKey is QJCRUXRLENEIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN7/c1-24-8-10-44(11-9-24)34-23-33-32(22-31(34)37)38-35-27-6-4-25(42-16-12-40(2)13-17-42)20-29(27)30-21-26(5-7-28(30)36(35)39-33)43-18-14-41(3)15-19-43/h4-7,20-24H,8-19H2,1-3H3.
What are the key properties of 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline?
11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline has a molecular weight of 591.78 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,6-bis(4-methylpiperazin-1-yl)-12-(4-methylpiperidin-1-yl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166627413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).