About 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (PubChem CID 10531490) has the molecular formula C35H31F2N5O2
and a molecular weight of 591.66 g/mol. Its IUPAC name is 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.
Molecular Properties
| Compound Name | 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide |
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| PubChem CID | 10531490 |
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| Molecular Formula | C35H31F2N5O2 |
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| Molecular Weight | 591.66 g/mol |
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| Exact Mass | 591.24 |
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| IUPAC Name | 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide |
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| SMILES | CN(CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12 |
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| InChI | InChI=1S/C35H31F2N5O2/c1-42(16-4-14-38-34(43)28-8-2-6-22-18-24-20-26(36)10-12-30(24)40-32(22)28)17-5-15-39-35(44)29-9-3-7-23-19-25-21-27(37)11-13-31(25)41-33(23)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,38,43)(H,39,44) |
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| InChIKey | TUEKQGTZNKPMBA-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 591.66 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The IUPAC name of 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (CID 10531490) is 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.
What is the SMILES notation for 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The canonical SMILES for 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is CN(CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12.
What is the InChIKey of 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The InChIKey is TUEKQGTZNKPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N5O2/c1-42(16-4-14-38-34(43)28-8-2-6-22-18-24-20-26(36)10-12-30(24)40-32(22)28)17-5-15-39-35(44)29-9-3-7-23-19-25-21-27(37)11-13-31(25)41-33(23)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,38,43)(H,39,44).
What are the key properties of 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[3-[3-[(7-fluoroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is sourced from PubChem (CID 10531490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).