6-[[[1-[2-[7-(dimethylamino)-3-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 118736037

IUPAC6-[[[1-[2-[7-(dimethylamino)-3-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
SMILESCN(C)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1
InChIInChI=1S/C27H31FN6O3/c1-34(2)18-11-21-24(30-13-18)19(20(28)14-29-21)5-6-27-9-7-26(8-10-27,16-37-27)31-12-17-3-4-22-25(32-17)33-23(35)15-36-22/h3-4,11,13-14,31H,5-10,12,15-16H2,1-2H3,(H,32,33,35)
InChIKeyUJYQLTKLVRBKCM-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.37
Rot. Bonds7

About 6-[[[1-[2-[7-(dimethylamino)-3-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-[7-(dimethylamino)-3-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 118736037) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-[[[1-[2-[7-(dimethylamino)-3-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 Name6-[[[1-[2-[7-(dimethylamino)-3-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 CID118736037
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name6-[[[1-[2-[7-(dimethylamino)-3-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
SMILESCN(C)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1
InChIInChI=1S/C27H31FN6O3/c1-34(2)18-11-21-24(30-13-18)19(20(28)14-29-21)5-6-27-9-7-26(8-10-27,16-37-27)31-12-17-3-4-22-25(32-17)33-23(35)15-36-22/h3-4,11,13-14,31H,5-10,12,15-16H2,1-2H3,(H,32,33,35)
InChIKeyUJYQLTKLVRBKCM-UHFFFAOYSA-N
XLogP3.37
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[2-[7-(dimethylamino)-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-[7-(dimethylamino)-3-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-[7-(dimethylamino)-3-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 118736037) is 6-[[[1-[2-[7-(dimethylamino)-3-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-[7-(dimethylamino)-3-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-[7-(dimethylamino)-3-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)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1.
What is the InChIKey of 6-[[[1-[2-[7-(dimethylamino)-3-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 UJYQLTKLVRBKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-34(2)18-11-21-24(30-13-18)19(20(28)14-29-21)5-6-27-9-7-26(8-10-27,16-37-27)31-12-17-3-4-22-25(32-17)33-23(35)15-36-22/h3-4,11,13-14,31H,5-10,12,15-16H2,1-2H3,(H,32,33,35).
What are the key properties of 6-[[[1-[2-[7-(dimethylamino)-3-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-[7-(dimethylamino)-3-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-[7-(dimethylamino)-3-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 118736037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).