N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C27H28F3N3O2 — CID 89315874

About N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 89315874) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

• Compound Name: N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
• PubChem CID: 89315874
• Molecular Formula: C27H28F3N3O2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.21
• IUPAC Name: N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
• SMILES: COc1ccc2ncc(F)c(CCC34CCC(NC/C=C/c5cc(F)ccc5F)(CC3)CO4)c2n1
• InChI: InChI=1S/C27H28F3N3O2/c1-34-24-7-6-23-25(33-24)20(22(30)16-31-23)8-9-27-12-10-26(11-13-27,17-35-27)32-14-2-3-18-15-19(28)4-5-21(18)29/h2-7,15-16,32H,8-14,17H2,1H3/b3-2+
• InChIKey: AXGRTIBSUOMYKM-NSCUHMNNSA-N
• XLogP: 5.37
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The IUPAC name of N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 89315874) is N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

What is the SMILES notation for N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The canonical SMILES for N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is COc1ccc2ncc(F)c(CCC34CCC(NC/C=C/c5cc(F)ccc5F)(CC3)CO4)c2n1.

What is the InChIKey of N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The InChIKey is AXGRTIBSUOMYKM-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-34-24-7-6-23-25(33-24)20(22(30)16-31-23)8-9-27-12-10-26(11-13-27,17-35-27)32-14-2-3-18-15-19(28)4-5-21(18)29/h2-7,15-16,32H,8-14,17H2,1H3/b3-2+.

What are the key properties of N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 483.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 89315874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).