About [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (PubChem CID 67457768) has the molecular formula C32H36FN5O3
and a molecular weight of 557.67 g/mol. Its IUPAC name is [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone |
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| PubChem CID | 67457768 |
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| Molecular Formula | C32H36FN5O3 |
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| Molecular Weight | 557.67 g/mol |
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| Exact Mass | 557.28 |
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| IUPAC Name | [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone |
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| SMILES | CCN1CCN(Cc2ccc(Nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c4ocnc34)cc2C)CC1 |
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| InChI | InChI=1S/C32H36FN5O3/c1-3-36-10-12-37(13-11-36)20-24-4-6-25(18-22(24)2)35-29-9-8-26(31-30(29)34-21-41-31)23-5-7-27(28(33)19-23)32(39)38-14-16-40-17-15-38/h4-9,18-19,21,35H,3,10-17,20H2,1-2H3 |
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| InChIKey | CUAXZGGGTHHFRE-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 74.08 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.67 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone (CID 67457768) is [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is CCN1CCN(Cc2ccc(Nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c4ocnc34)cc2C)CC1.
What is the InChIKey of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
The InChIKey is CUAXZGGGTHHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-3-36-10-12-37(13-11-36)20-24-4-6-25(18-22(24)2)35-29-9-8-26(31-30(29)34-21-41-31)23-5-7-27(28(33)19-23)32(39)38-14-16-40-17-15-38/h4-9,18-19,21,35H,3,10-17,20H2,1-2H3.
What are the key properties of [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone?
[4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 557.67 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).