3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C29H28FN3O3 — CID 122196381

About 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196381) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• PubChem CID: 122196381
• Molecular Formula: C29H28FN3O3
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.21
• IUPAC Name: 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
• SMILES: Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
• InChI: InChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2
• InChIKey: DRXDGURYDDKZLG-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 64.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196381) is 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1.

What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

The InChIKey is DRXDGURYDDKZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2.

What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?

3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 485.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).