About 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide
7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide (PubChem CID 134132574) has the molecular formula C30H29ClFN7O3
and a molecular weight of 590.06 g/mol. Its IUPAC name is 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide.
Molecular Properties
| Compound Name | 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide |
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| PubChem CID | 134132574 |
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| Molecular Formula | C30H29ClFN7O3 |
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| Molecular Weight | 590.06 g/mol |
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| Exact Mass | 589.20 |
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| IUPAC Name | 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide |
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| SMILES | O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)nn1)NO |
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| InChI | InChI=1S/C30H29ClFN7O3/c31-25-16-23(10-12-28(25)42-18-20-6-5-7-22(32)14-20)35-30-24-15-21(9-11-26(24)33-19-34-30)27-17-39(38-36-27)13-4-2-1-3-8-29(40)37-41/h5-7,9-12,14-17,19,41H,1-4,8,13,18H2,(H,37,40)(H,33,34,35) |
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| InChIKey | AMKFBXVTNZFKFF-UHFFFAOYSA-N |
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| XLogP | 6.46 |
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| TPSA | 127.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.06 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide (CID 134132574) is 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)nn1)NO.
What is the InChIKey of 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is AMKFBXVTNZFKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O3/c31-25-16-23(10-12-28(25)42-18-20-6-5-7-22(32)14-20)35-30-24-15-21(9-11-26(24)33-19-34-30)27-17-39(38-36-27)13-4-2-1-3-8-29(40)37-41/h5-7,9-12,14-17,19,41H,1-4,8,13,18H2,(H,37,40)(H,33,34,35).
What are the key properties of 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 590.06 g/mol, XLogP of 6.46, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 134132574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).