About 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155266923) has the molecular formula C26H25Cl2FN4O4
and a molecular weight of 547.41 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 155266923 |
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| Molecular Formula | C26H25Cl2FN4O4 |
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| Molecular Weight | 547.41 g/mol |
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| Exact Mass | 546.12 |
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| IUPAC Name | 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1 |
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| InChI | InChI=1S/C26H25Cl2FN4O4/c1-2-23(34)33-8-5-15(6-9-33)36-21-11-17-20(12-22(21)37-16-7-10-35-13-16)30-14-31-26(17)32-19-4-3-18(27)24(28)25(19)29/h2-4,11-12,14-16H,1,5-10,13H2,(H,30,31,32)/t16-/m0/s1 |
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| InChIKey | NAUMQOWVCNOPGB-INIZCTEOSA-N |
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| XLogP | 5.54 |
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| TPSA | 85.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.41 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155266923) is 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1.
What is the InChIKey of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is NAUMQOWVCNOPGB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O4/c1-2-23(34)33-8-5-15(6-9-33)36-21-11-17-20(12-22(21)37-16-7-10-35-13-16)30-14-31-26(17)32-19-4-3-18(27)24(28)25(19)29/h2-4,11-12,14-16H,1,5-10,13H2,(H,30,31,32)/t16-/m0/s1.
What are the key properties of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 547.41 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155266923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).