1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one

C27H33FN2O4 — CID 10027633

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 10027633) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one
• PubChem CID: 10027633
• Molecular Formula: C27H33FN2O4
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.24
• IUPAC Name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one
• SMILES: CCCCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1
• InChI: InChI=1S/C27H33FN2O4/c1-3-4-6-23(31)20-7-10-24(26(17-20)32-2)33-16-5-13-30-14-11-19(12-15-30)27-22-9-8-21(28)18-25(22)34-29-27/h7-10,17-19H,3-6,11-16H2,1-2H3
• InChIKey: DVUZZRUXGKHQQK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	6.00
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 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one (CID 10027633) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one is CCCCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1.

What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one?

The InChIKey is DVUZZRUXGKHQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-3-4-6-23(31)20-7-10-24(26(17-20)32-2)33-16-5-13-30-14-11-19(12-15-30)27-22-9-8-21(28)18-25(22)34-29-27/h7-10,17-19H,3-6,11-16H2,1-2H3.

What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one?

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 468.57 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 10027633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).