1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one

C25H28FN3O2 — CID 10112926

IUPAC1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(OC/C(F)=C2\CN3CCC2CC3)c(Cc2ccccc2)n1
InChIInChI=1S/C25H28FN3O2/c26-21(20-16-28-13-10-19(20)11-14-28)17-31-23-8-9-24(29-12-4-7-25(29)30)27-22(23)15-18-5-2-1-3-6-18/h1-3,5-6,8-9,19H,4,7,10-17H2/b21-20-
InChIKeyCIDWROFTHMRELL-MRCUWXFGSA-N
MW421.52 g/mol
LogP4.13
Rot. Bonds6

About 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one

1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one (PubChem CID 10112926) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one
PubChem CID10112926
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(OC/C(F)=C2\CN3CCC2CC3)c(Cc2ccccc2)n1
InChIInChI=1S/C25H28FN3O2/c26-21(20-16-28-13-10-19(20)11-14-28)17-31-23-8-9-24(29-12-4-7-25(29)30)27-22(23)15-18-5-2-1-3-6-18/h1-3,5-6,8-9,19H,4,7,10-17H2/b21-20-
InChIKeyCIDWROFTHMRELL-MRCUWXFGSA-N
XLogP4.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one (CID 10112926) is 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(OC/C(F)=C2\CN3CCC2CC3)c(Cc2ccccc2)n1.
What is the InChIKey of 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is CIDWROFTHMRELL-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-21(20-16-28-13-10-19(20)11-14-28)17-31-23-8-9-24(29-12-4-7-25(29)30)27-22(23)15-18-5-2-1-3-6-18/h1-3,5-6,8-9,19H,4,7,10-17H2/b21-20-.
What are the key properties of 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one?
1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-6-benzyl-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 10112926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).