About tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate
tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 154679491) has the molecular formula C29H32FN5O6
and a molecular weight of 565.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate |
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| PubChem CID | 154679491 |
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| Molecular Formula | C29H32FN5O6 |
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| Molecular Weight | 565.60 g/mol |
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| Exact Mass | 565.23 |
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| IUPAC Name | tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate |
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| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)no3)c2cc1F |
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| InChI | InChI=1S/C29H32FN5O6/c1-29(2,3)40-28(37)35-11-9-34(10-12-35)27(36)19-7-5-18(6-8-19)22-16-25(41-33-22)26-20-15-21(30)24(39-14-13-38-4)17-23(20)31-32-26/h5-8,15-17H,9-14H2,1-4H3,(H,31,32) |
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| InChIKey | FITUQHLBKXZQIC-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 123.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.60 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate (CID 154679491) is tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)no3)c2cc1F.
What is the InChIKey of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is FITUQHLBKXZQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O6/c1-29(2,3)40-28(37)35-11-9-34(10-12-35)27(36)19-7-5-18(6-8-19)22-16-25(41-33-22)26-20-15-21(30)24(39-14-13-38-4)17-23(20)31-32-26/h5-8,15-17H,9-14H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 565.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 154679491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).