About (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide
(E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide (PubChem CID 88982665) has the molecular formula C27H29FN4O3
and a molecular weight of 476.55 g/mol. Its IUPAC name is (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide |
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| PubChem CID | 88982665 |
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| Molecular Formula | C27H29FN4O3 |
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| Molecular Weight | 476.55 g/mol |
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| Exact Mass | 476.22 |
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| IUPAC Name | (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide |
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| SMILES | C=C[C@@H](CCNC(=O)/C=C/c1ccccc1N=O)CN1CCC(c2noc3cc(F)ccc23)CC1 |
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| InChI | InChI=1S/C27H29FN4O3/c1-2-19(11-14-29-26(33)10-7-20-5-3-4-6-24(20)30-34)18-32-15-12-21(13-16-32)27-23-9-8-22(28)17-25(23)35-31-27/h2-10,17,19,21H,1,11-16,18H2,(H,29,33)/b10-7+/t19-/m0/s1 |
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| InChIKey | YPSLKBIJSNEPPC-VQFGERMISA-N |
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| XLogP | 5.57 |
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| TPSA | 87.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.55 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide (CID 88982665) is (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide is C=C[C@@H](CCNC(=O)/C=C/c1ccccc1N=O)CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide?
The InChIKey is YPSLKBIJSNEPPC-VQFGERMISA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-2-19(11-14-29-26(33)10-7-20-5-3-4-6-24(20)30-34)18-32-15-12-21(13-16-32)27-23-9-8-22(28)17-25(23)35-31-27/h2-10,17,19,21H,1,11-16,18H2,(H,29,33)/b10-7+/t19-/m0/s1.
What are the key properties of (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide?
(E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide has a molecular weight of 476.55 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pent-4-enyl]-3-(2-nitrosophenyl)prop-2-enamide is sourced from PubChem (CID 88982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).