1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one

C27H28N2O3 — CID 58485568

About 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one

1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one (PubChem CID 58485568) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 58485568
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
• SMILES: O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCCC4=O)cc3)c2o1
• InChI: InChI=1S/C27H28N2O3/c30-24(15-21-17-28-13-10-18(21)11-14-28)25-16-20-3-1-4-23(27(20)32-25)19-6-8-22(9-7-19)29-12-2-5-26(29)31/h1,3-4,6-9,16,18,21H,2,5,10-15,17H2/t21-/m0/s1
• InChIKey: XZZQMLWQOHCNDE-NRFANRHFSA-N
• XLogP: 5.14
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one (CID 58485568) is 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one is O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCCC4=O)cc3)c2o1.

What is the InChIKey of 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one?

The InChIKey is XZZQMLWQOHCNDE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-24(15-21-17-28-13-10-18(21)11-14-28)25-16-20-3-1-4-23(27(20)32-25)19-6-8-22(9-7-19)29-12-2-5-26(29)31/h1,3-4,6-9,16,18,21H,2,5,10-15,17H2/t21-/m0/s1.

What are the key properties of 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one?

1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one has a molecular weight of 428.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 58485568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).