7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C28H32FN3O2 — CID 129103325

About 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103325) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• PubChem CID: 129103325
• Molecular Formula: C28H32FN3O2
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.25
• IUPAC Name: 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• SMILES: O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
• InChI: InChI=1S/C28H32FN3O2/c29-23-7-8-24-25(18-23)34-30-27(24)20-10-14-31(15-11-20)12-2-1-4-19-16-21-5-3-13-32-26(33)9-6-22(17-19)28(21)32/h7-8,16-18,20H,1-6,9-15H2
• InChIKey: BGMZWQCMFIMJGX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103325) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3.

What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

The InChIKey is BGMZWQCMFIMJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-23-7-8-24-25(18-23)34-30-27(24)20-10-14-31(15-11-20)12-2-1-4-19-16-21-5-3-13-32-26(33)9-6-22(17-19)28(21)32/h7-8,16-18,20H,1-6,9-15H2.

What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 461.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).