About 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid
5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid (PubChem CID 59743246) has the molecular formula C25H20FN5O7
and a molecular weight of 521.46 g/mol. Its IUPAC name is 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid.
Molecular Properties
| Compound Name | 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid |
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| PubChem CID | 59743246 |
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| Molecular Formula | C25H20FN5O7 |
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| Molecular Weight | 521.46 g/mol |
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| Exact Mass | 521.13 |
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| IUPAC Name | 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid |
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| SMILES | O=C(O)c1cc(Nc2nc(/C=C/c3ccc([N+](=O)[O-])o3)nc3cc(F)c(N4CCOCC4)cc23)ccc1O |
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| InChI | InChI=1S/C25H20FN5O7/c26-18-13-19-16(12-20(18)30-7-9-37-10-8-30)24(27-14-1-4-21(32)17(11-14)25(33)34)29-22(28-19)5-2-15-3-6-23(38-15)31(35)36/h1-6,11-13,32H,7-10H2,(H,33,34)(H,27,28,29)/b5-2+ |
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| InChIKey | ZUHHZABBTJGYIR-GORDUTHDSA-N |
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| XLogP | 4.42 |
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| TPSA | 164.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.46 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid (CID 59743246) is 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(Nc2nc(/C=C/c3ccc([N+](=O)[O-])o3)nc3cc(F)c(N4CCOCC4)cc23)ccc1O.
What is the InChIKey of 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is ZUHHZABBTJGYIR-GORDUTHDSA-N. The full InChI is InChI=1S/C25H20FN5O7/c26-18-13-19-16(12-20(18)30-7-9-37-10-8-30)24(27-14-1-4-21(32)17(11-14)25(33)34)29-22(28-19)5-2-15-3-6-23(38-15)31(35)36/h1-6,11-13,32H,7-10H2,(H,33,34)(H,27,28,29)/b5-2+.
What are the key properties of 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid?
5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 521.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 59743246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).