5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one

C29H29F3N4O3 — CID 71152951

About 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one

5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one (PubChem CID 71152951) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one
• PubChem CID: 71152951
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one
• SMILES: COc1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(F)ccc(F)c6n(C)c5=O)(CC3)CO4)c2n1
• InChI: InChI=1S/C29H29F3N4O3/c1-36-26-19(20(30)3-4-21(26)31)13-17(27(36)37)14-34-28-9-11-29(12-10-28,39-16-28)8-7-18-22(32)15-33-23-5-6-24(38-2)35-25(18)23/h3-6,13,15,34H,7-12,14,16H2,1-2H3
• InChIKey: GHEUSQFNMVKILT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?

The IUPAC name of 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one (CID 71152951) is 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one.

What is the SMILES notation for 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?

The canonical SMILES for 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one is COc1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(F)ccc(F)c6n(C)c5=O)(CC3)CO4)c2n1.

What is the InChIKey of 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?

The InChIKey is GHEUSQFNMVKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-36-26-19(20(30)3-4-21(26)31)13-17(27(36)37)14-34-28-9-11-29(12-10-28,39-16-28)8-7-18-22(32)15-33-23-5-6-24(38-2)35-25(18)23/h3-6,13,15,34H,7-12,14,16H2,1-2H3.

What are the key properties of 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one?

5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one has a molecular weight of 538.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-difluoro-3-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 71152951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).