1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione

C31H32FN3O3 — CID 71500717

About 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione

1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione (PubChem CID 71500717) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione
• PubChem CID: 71500717
• Molecular Formula: C31H32FN3O3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione
• SMILES: O=C1CC(c2cccc3ccccc23)CC(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C31H32FN3O3/c32-24-10-11-27-28(20-24)38-33-31(27)22-12-16-34(17-13-22)14-3-4-15-35-29(36)18-23(19-30(35)37)26-9-5-7-21-6-1-2-8-25(21)26/h1-2,5-11,20,22-23H,3-4,12-19H2
• InChIKey: KLMIDSQKIQMGNL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 66.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione?

The IUPAC name of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione (CID 71500717) is 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione.

What is the SMILES notation for 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione?

The canonical SMILES for 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione is O=C1CC(c2cccc3ccccc23)CC(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione?

The InChIKey is KLMIDSQKIQMGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c32-24-10-11-27-28(20-24)38-33-31(27)22-12-16-34(17-13-22)14-3-4-15-35-29(36)18-23(19-30(35)37)26-9-5-7-21-6-1-2-8-25(21)26/h1-2,5-11,20,22-23H,3-4,12-19H2.

What are the key properties of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione?

1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione has a molecular weight of 513.61 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione is sourced from PubChem (CID 71500717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).