6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one

C26H28FN5O4S — CID 71151144

About 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one

6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one (PubChem CID 71151144) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one
• PubChem CID: 71151144
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one
• SMILES: COc1ccc2ncc(F)c(C(O)CC34CCC(NCc5ccc6c(n5)OC(=O)CN6)(CC3)CS4)c2n1
• InChI: InChI=1S/C26H28FN5O4S/c1-35-20-5-4-17-23(32-20)22(16(27)12-28-17)19(33)10-26-8-6-25(7-9-26,14-37-26)30-11-15-2-3-18-24(31-15)36-21(34)13-29-18/h2-5,12,19,29-30,33H,6-11,13-14H2,1H3
• InChIKey: CDJAHGOGHOMSTM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one (CID 71151144) is 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one is COc1ccc2ncc(F)c(C(O)CC34CCC(NCc5ccc6c(n5)OC(=O)CN6)(CC3)CS4)c2n1.

What is the InChIKey of 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?

The InChIKey is CDJAHGOGHOMSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-35-20-5-4-17-23(32-20)22(16(27)12-28-17)19(33)10-26-8-6-25(7-9-26,14-37-26)30-11-15-2-3-18-24(31-15)36-21(34)13-29-18/h2-5,12,19,29-30,33H,6-11,13-14H2,1H3.

What are the key properties of 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one?

6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one has a molecular weight of 525.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]amino]methyl]-1,2-dihydropyrido[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 71151144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).