About 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 68504370) has the molecular formula C33H39FN2O6
and a molecular weight of 578.68 g/mol. Its IUPAC name is 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
Molecular Properties
| Compound Name | 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one |
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| PubChem CID | 68504370 |
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| Molecular Formula | C33H39FN2O6 |
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| Molecular Weight | 578.68 g/mol |
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| Exact Mass | 578.28 |
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| IUPAC Name | 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one |
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| SMILES | COCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4ccccc4F)cc3)cc21 |
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| InChI | InChI=1S/C33H39FN2O6/c1-38-17-4-16-36-29-20-24(8-13-31(29)42-23-33(36)37)22-41-32-21-35-15-14-27(32)25-9-11-26(12-10-25)39-18-5-19-40-30-7-3-2-6-28(30)34/h2-3,6-13,20,27,32,35H,4-5,14-19,21-23H2,1H3 |
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| InChIKey | RTRWTNWXIGWQHN-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 78.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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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 | 578.68 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 68504370) is 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4ccccc4F)cc3)cc21.
What is the InChIKey of 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is RTRWTNWXIGWQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O6/c1-38-17-4-16-36-29-20-24(8-13-31(29)42-23-33(36)37)22-41-32-21-35-15-14-27(32)25-9-11-26(12-10-25)39-18-5-19-40-30-7-3-2-6-28(30)34/h2-3,6-13,20,27,32,35H,4-5,14-19,21-23H2,1H3.
What are the key properties of 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 578.68 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 68504370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).