6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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

C29H34FN5O6 — CID 122186269

IUPAC6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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
SMILESO=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCOCCO)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C29H34FN5O6/c30-21-16-31-22-2-4-25(39-14-13-38-12-11-36)35-26(22)20(21)5-6-29-9-7-28(8-10-29,18-41-29)32-15-19-1-3-23-27(33-19)34-24(37)17-40-23/h1-4,16,32,36H,5-15,17-18H2,(H,33,34,37)
InChIKeyDBSWTWPDQCRYPY-UHFFFAOYSA-N
MW567.62 g/mol
LogP2.69
Rot. Bonds12

About 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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-6-[2-(2-hydroxyethoxy)ethoxy]-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 122186269) has the molecular formula C29H34FN5O6 and a molecular weight of 567.62 g/mol. Its IUPAC name is 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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 Name6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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 CID122186269
Molecular FormulaC29H34FN5O6
Molecular Weight567.62 g/mol
Exact Mass567.25
IUPAC Name6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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
SMILESO=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCOCCO)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C29H34FN5O6/c30-21-16-31-22-2-4-25(39-14-13-38-12-11-36)35-26(22)20(21)5-6-29-9-7-28(8-10-29,18-41-29)32-15-19-1-3-23-27(33-19)34-24(37)17-40-23/h1-4,16,32,36H,5-15,17-18H2,(H,33,34,37)
InChIKeyDBSWTWPDQCRYPY-UHFFFAOYSA-N
XLogP2.69
TPSA136.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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-6-[2-(2-hydroxyethoxy)ethoxy]-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 122186269) is 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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-6-[2-(2-hydroxyethoxy)ethoxy]-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-6-[2-(2-hydroxyethoxy)ethoxy]-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)cnc6ccc(OCCOCCO)nc56)(CC3)OC4)nc2N1.
What is the InChIKey of 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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 DBSWTWPDQCRYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O6/c30-21-16-31-22-2-4-25(39-14-13-38-12-11-36)35-26(22)20(21)5-6-29-9-7-28(8-10-29,18-41-29)32-15-19-1-3-23-27(33-19)34-24(37)17-40-23/h1-4,16,32,36H,5-15,17-18H2,(H,33,34,37).
What are the key properties of 6-[[[1-[2-[3-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-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-6-[2-(2-hydroxyethoxy)ethoxy]-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 567.62 g/mol, XLogP of 2.69, 12 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-[2-(2-hydroxyethoxy)ethoxy]-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 122186269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).