About [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 20819689) has the molecular formula C27H29ClFN5O4
and a molecular weight of 542.01 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone |
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| PubChem CID | 20819689 |
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| Molecular Formula | C27H29ClFN5O4 |
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| Molecular Weight | 542.01 g/mol |
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| Exact Mass | 541.19 |
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| IUPAC Name | [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone |
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| SMILES | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C3CCC2COC3)CC1 |
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| InChI | InChI=1S/C27H29ClFN5O4/c1-36-24-12-23-20(26(31-15-30-23)32-16-2-5-22(29)21(28)10-16)11-25(24)38-19-6-8-33(9-7-19)27(35)34-17-3-4-18(34)14-37-13-17/h2,5,10-12,15,17-19H,3-4,6-9,13-14H2,1H3,(H,30,31,32) |
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| InChIKey | GKLCUBLVIGOWQC-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 89.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.01 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 20819689) is [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2C3CCC2COC3)CC1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is GKLCUBLVIGOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O4/c1-36-24-12-23-20(26(31-15-30-23)32-16-2-5-22(29)21(28)10-16)11-25(24)38-19-6-8-33(9-7-19)27(35)34-17-3-4-18(34)14-37-13-17/h2,5,10-12,15,17-19H,3-4,6-9,13-14H2,1H3,(H,30,31,32).
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 542.01 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 20819689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).