2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione

C34H28FN3O3 — CID 139959533

About 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959533) has the molecular formula C34H28FN3O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 139959533
• Molecular Formula: C34H28FN3O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(CN3CCC(c4noc5cc(F)ccc45)CC3)cc2)cc1
• InChI: InChI=1S/C34H28FN3O3/c35-27-13-14-30-31(19-27)41-36-32(30)26-15-17-37(18-16-26)20-22-5-9-24(10-6-22)25-11-7-23(8-12-25)21-38-33(39)28-3-1-2-4-29(28)34(38)40/h1-14,19,26H,15-18,20-21H2
• InChIKey: HLPYIAISBALYNW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 66.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 139959533) is 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(CN3CCC(c4noc5cc(F)ccc45)CC3)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is HLPYIAISBALYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O3/c35-27-13-14-30-31(19-27)41-36-32(30)26-15-17-37(18-16-26)20-22-5-9-24(10-6-22)25-11-7-23(8-12-25)21-38-33(39)28-3-1-2-4-29(28)34(38)40/h1-14,19,26H,15-18,20-21H2.

What are the key properties of 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 545.61 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).