6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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

C27H31FN6O3 — CID 71152755

About 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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-[6-(dimethylamino)-7-fluoro-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 71152755) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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-[6-(dimethylamino)-7-fluoro-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: 71152755
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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: CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F
• InChI: InChI=1S/C27H31FN6O3/c1-34(2)25-19(28)13-20-23(33-25)17(6-12-29-20)5-7-27-10-8-26(9-11-27,16-37-27)30-14-18-3-4-21-24(31-18)32-22(35)15-36-21/h3-4,6,12-13,30H,5,7-11,14-16H2,1-2H3,(H,31,32,35)
• InChIKey: VDRAVYVWNMRWRJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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-[6-(dimethylamino)-7-fluoro-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 71152755) is 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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-[6-(dimethylamino)-7-fluoro-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-[6-(dimethylamino)-7-fluoro-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 CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F.

What is the InChIKey of 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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 VDRAVYVWNMRWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-34(2)25-19(28)13-20-23(33-25)17(6-12-29-20)5-7-27-10-8-26(9-11-27,16-37-27)30-14-18-3-4-21-24(31-18)32-22(35)15-36-21/h3-4,6,12-13,30H,5,7-11,14-16H2,1-2H3,(H,31,32,35).

What are the key properties of 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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-[6-(dimethylamino)-7-fluoro-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 506.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-[6-(dimethylamino)-7-fluoro-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 71152755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).