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

IUPAC1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCCC4=O)cc3)c2o1
InChIInChI=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
InChIKeyXZZQMLWQOHCNDE-NRFANRHFSA-N
MW428.53 g/mol
LogP5.14
Rot. Bonds5

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 Name1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
PubChem CID58485568
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCCC4=O)cc3)c2o1
InChIInChI=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
InChIKeyXZZQMLWQOHCNDE-NRFANRHFSA-N
XLogP5.14
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).