6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C26H25F4N5O3 — CID 118736036

About 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 118736036) has the molecular formula C26H25F4N5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 118736036
• Molecular Formula: C26H25F4N5O3
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.19
• IUPAC Name: 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1
• InChI: InChI=1S/C26H25F4N5O3/c27-18-12-31-19-9-15(26(28,29)30)10-32-22(19)17(18)3-4-25-7-5-24(6-8-25,14-38-25)33-11-16-1-2-20-23(34-16)35-21(36)13-37-20/h1-2,9-10,12,33H,3-8,11,13-14H2,(H,34,35,36)
• InChIKey: CTNBGVIPBVIIHQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 118736036) is 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1.

What is the InChIKey of 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is CTNBGVIPBVIIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O3/c27-18-12-31-19-9-15(26(28,29)30)10-32-22(19)17(18)3-4-25-7-5-24(6-8-25,14-38-25)33-11-16-1-2-20-23(34-16)35-21(36)13-37-20/h1-2,9-10,12,33H,3-8,11,13-14H2,(H,34,35,36).

What are the key properties of 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 531.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-[3-fluoro-7-(trifluoromethyl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 118736036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).