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

C29H34FN3O2 — CID 129103162

About 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-methyl-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]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103162) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-methyl-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]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• PubChem CID: 129103162
• Molecular Formula: C29H34FN3O2
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.26
• IUPAC Name: 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
• SMILES: CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
• InChI: InChI=1S/C29H34FN3O2/c1-19-15-27(34)33-12-4-6-22-16-20(17-25(19)29(22)33)5-2-3-11-32-13-9-21(10-14-32)28-24-8-7-23(30)18-26(24)35-31-28/h7-8,16-19,21H,2-6,9-15H2,1H3
• InChIKey: MWGXDVJEZYRXAG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.96
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]-4-methyl-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]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103162) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-methyl-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]-4-methyl-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]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32.

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

The InChIKey is MWGXDVJEZYRXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-19-15-27(34)33-12-4-6-22-16-20(17-25(19)29(22)33)5-2-3-11-32-13-9-21(10-14-32)28-24-8-7-23(30)18-26(24)35-31-28/h7-8,16-19,21H,2-6,9-15H2,1H3.

What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-methyl-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]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 475.61 g/mol, XLogP of 5.96, 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]-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).