6-fluoro-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

C29H30F2N4O3 — CID 71153126

About 6-fluoro-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

6-fluoro-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 71153126) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-fluoro-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: 6-fluoro-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: 71153126
• Molecular Formula: C29H30F2N4O3
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.23
• IUPAC Name: 6-fluoro-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(NCc5cc6cc(F)ccc6n(C)c5=O)(CC3)CO4)c2n1
• InChI: InChI=1S/C29H30F2N4O3/c1-35-24-5-3-20(30)14-18(24)13-19(27(35)36)15-33-28-9-11-29(12-10-28,38-17-28)8-7-21-22(31)16-32-23-4-6-25(37-2)34-26(21)23/h3-6,13-14,16,33H,7-12,15,17H2,1-2H3
• InChIKey: PINNVXUJPWDKLA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-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 6-fluoro-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 71153126) is 6-fluoro-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 6-fluoro-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 6-fluoro-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(NCc5cc6cc(F)ccc6n(C)c5=O)(CC3)CO4)c2n1.

What is the InChIKey of 6-fluoro-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 PINNVXUJPWDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-35-24-5-3-20(30)14-18(24)13-19(27(35)36)15-33-28-9-11-29(12-10-28,38-17-28)8-7-21-22(31)16-32-23-4-6-25(37-2)34-26(21)23/h3-6,13-14,16,33H,7-12,15,17H2,1-2H3.

What are the key properties of 6-fluoro-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?

6-fluoro-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 520.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-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 71153126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).