6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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

C27H27F4N5O4 — CID 122186277

IUPAC6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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(OCC(F)(F)F)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C27H27F4N5O4/c28-18-12-32-19-2-4-22(39-15-27(29,30)31)36-23(19)17(18)5-6-26-9-7-25(8-10-26,14-40-26)33-11-16-1-3-20-24(34-16)35-21(37)13-38-20/h1-4,12,33H,5-11,13-15H2,(H,34,35,37)
InChIKeyFNMQWAJVVVNDOF-UHFFFAOYSA-N
MW561.54 g/mol
LogP4.24
Rot. Bonds8

About 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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 122186277) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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 CID122186277
Molecular FormulaC27H27F4N5O4
Molecular Weight561.54 g/mol
Exact Mass561.20
IUPAC Name6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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(OCC(F)(F)F)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C27H27F4N5O4/c28-18-12-32-19-2-4-22(39-15-27(29,30)31)36-23(19)17(18)5-6-26-9-7-25(8-10-26,14-40-26)33-11-16-1-3-20-24(34-16)35-21(37)13-38-20/h1-4,12,33H,5-11,13-15H2,(H,34,35,37)
InChIKeyFNMQWAJVVVNDOF-UHFFFAOYSA-N
XLogP4.24
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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 122186277) is 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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(OCC(F)(F)F)nc56)(CC3)OC4)nc2N1.
What is the InChIKey of 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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 FNMQWAJVVVNDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O4/c28-18-12-32-19-2-4-22(39-15-27(29,30)31)36-23(19)17(18)5-6-26-9-7-25(8-10-26,14-40-26)33-11-16-1-3-20-24(34-16)35-21(37)13-38-20/h1-4,12,33H,5-11,13-15H2,(H,34,35,37).
What are the key properties of 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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 561.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-[3-fluoro-6-(2,2,2-trifluoroethoxy)-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 122186277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).