About [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone
[1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone (PubChem CID 123390680) has the molecular formula C32H41FN3O+
and a molecular weight of 502.70 g/mol. Its IUPAC name is [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone |
|---|
| PubChem CID | 123390680 |
|---|
| Molecular Formula | C32H41FN3O+ |
|---|
| Molecular Weight | 502.70 g/mol |
|---|
| Exact Mass | 502.32 |
|---|
| IUPAC Name | [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone |
|---|
| SMILES | C[N+]1(C2CCN(C(=O)C3=CCCCC=CN3Cc3ccccc3-c3ccc(F)cc3)CC2)CCCCC1 |
|---|
| InChI | InChI=1S/C32H41FN3O/c1-36(23-9-4-10-24-36)29-18-21-34(22-19-29)32(37)31-13-5-2-3-8-20-35(31)25-27-11-6-7-12-30(27)26-14-16-28(33)17-15-26/h6-8,11-17,20,29H,2-5,9-10,18-19,21-25H2,1H3/q+1 |
|---|
| InChIKey | HJNUMDATJZTNOL-UHFFFAOYSA-N |
|---|
| XLogP | 6.50 |
|---|
| TPSA | 23.55 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.70 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone (CID 123390680) is [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone is C[N+]1(C2CCN(C(=O)C3=CCCCC=CN3Cc3ccccc3-c3ccc(F)cc3)CC2)CCCCC1.
What is the InChIKey of [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone?
The InChIKey is HJNUMDATJZTNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN3O/c1-36(23-9-4-10-24-36)29-18-21-34(22-19-29)32(37)31-13-5-2-3-8-20-35(31)25-27-11-6-7-12-30(27)26-14-16-28(33)17-15-26/h6-8,11-17,20,29H,2-5,9-10,18-19,21-25H2,1H3/q+1.
What are the key properties of [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone?
[1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone has a molecular weight of 502.70 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 123390680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).