4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one

C38H40F2N3O3+ — CID 21083158

About 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one

4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one (PubChem CID 21083158) has the molecular formula C38H40F2N3O3+ and a molecular weight of 624.75 g/mol. Its IUPAC name is 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• PubChem CID: 21083158
• Molecular Formula: C38H40F2N3O3+
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.30
• IUPAC Name: 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• SMILES: O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)N1c1ccc(F)cc1
• InChI: InChI=1S/C38H40F2N3O3/c39-31-9-5-29(6-10-31)36(44)18-17-35-37(42(38(35)45)33-13-11-32(40)12-14-33)30-7-15-34(16-8-30)46-26-28-3-1-27(2-4-28)25-43-22-19-41(20-23-43)21-24-43/h1-16,35-37,44H,17-26H2/q+1
• InChIKey: UAGPSZNJRMSIIZ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?

The IUPAC name of 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one (CID 21083158) is 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one.

What is the SMILES notation for 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?

The canonical SMILES for 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one is O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)N1c1ccc(F)cc1.

What is the InChIKey of 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?

The InChIKey is UAGPSZNJRMSIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N3O3/c39-31-9-5-29(6-10-31)36(44)18-17-35-37(42(38(35)45)33-13-11-32(40)12-14-33)30-7-15-34(16-8-30)46-26-28-3-1-27(2-4-28)25-43-22-19-41(20-23-43)21-24-43/h1-16,35-37,44H,17-26H2/q+1.

What are the key properties of 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one?

4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one has a molecular weight of 624.75 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one is sourced from PubChem (CID 21083158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).