About 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide
6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide (PubChem CID 142099418) has the molecular formula C27H33FN2O5
and a molecular weight of 484.57 g/mol. Its IUPAC name is 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide.
Molecular Properties
| Compound Name | 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide |
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| PubChem CID | 142099418 |
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| Molecular Formula | C27H33FN2O5 |
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| Molecular Weight | 484.57 g/mol |
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| Exact Mass | 484.24 |
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| IUPAC Name | 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide |
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| SMILES | Fc1ccc(CCCNCc2ccoc2)cc1.O=c1[nH]c2ccc(C3CCCCC3)cc2o1.OO |
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| InChI | InChI=1S/C14H16FNO.C13H15NO2.H2O2/c15-14-5-3-12(4-6-14)2-1-8-16-10-13-7-9-17-11-13;15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9;1-2/h3-7,9,11,16H,1-2,8,10H2;6-9H,1-5H2,(H,14,15);1-2H |
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| InChIKey | FZANGPXXIPKHJC-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 111.63 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 484.57 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide?
The IUPAC name of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide (CID 142099418) is 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide.
What is the SMILES notation for 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide?
The canonical SMILES for 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide is Fc1ccc(CCCNCc2ccoc2)cc1.O=c1[nH]c2ccc(C3CCCCC3)cc2o1.OO.
What is the InChIKey of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide?
The InChIKey is FZANGPXXIPKHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO.C13H15NO2.H2O2/c15-14-5-3-12(4-6-14)2-1-8-16-10-13-7-9-17-11-13;15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9;1-2/h3-7,9,11,16H,1-2,8,10H2;6-9H,1-5H2,(H,14,15);1-2H.
What are the key properties of 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide?
6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide has a molecular weight of 484.57 g/mol, XLogP of 6.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide is sourced from PubChem (CID 142099418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).