About tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648824) has the molecular formula C33H35FN4O4
and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate |
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| PubChem CID | 122648824 |
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| Molecular Formula | C33H35FN4O4 |
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| Molecular Weight | 570.67 g/mol |
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| Exact Mass | 570.26 |
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| IUPAC Name | tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate |
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| SMILES | COc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12 |
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| InChI | InChI=1S/C33H35FN4O4/c1-33(2,3)42-32(39)38-14-11-20(12-15-38)23-9-10-27(30-25(23)13-16-41-30)36-31-35-19-21-17-22(34)18-26(29(21)37-31)24-7-5-6-8-28(24)40-4/h5-10,17-20H,11-16H2,1-4H3,(H,35,36,37) |
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| InChIKey | JEBHKTZVQMUACT-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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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 | 5 |
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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 | 570.67 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648824) is tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is COc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.
What is the InChIKey of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
The InChIKey is JEBHKTZVQMUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-33(2,3)42-32(39)38-14-11-20(12-15-38)23-9-10-27(30-25(23)13-16-41-30)36-31-35-19-21-17-22(34)18-26(29(21)37-31)24-7-5-6-8-28(24)40-4/h5-10,17-20H,11-16H2,1-4H3,(H,35,36,37).
What are the key properties of tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).