6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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

C27H30FN5O5 — CID 118736031

IUPAC6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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
SMILESCOc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC
InChIInChI=1S/C27H30FN5O5/c1-35-21-11-19-23(33-25(21)36-2)17(18(28)13-29-19)5-6-27-9-7-26(8-10-27,15-38-27)30-12-16-3-4-20-24(31-16)32-22(34)14-37-20/h3-4,11,13,30H,5-10,12,14-15H2,1-2H3,(H,31,32,34)
InChIKeyRPDKYTLXISFZSC-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.32
Rot. Bonds8

About 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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-6,7-dimethoxy-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 118736031) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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-6,7-dimethoxy-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 CID118736031
Molecular FormulaC27H30FN5O5
Molecular Weight523.57 g/mol
Exact Mass523.22
IUPAC Name6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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
SMILESCOc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC
InChIInChI=1S/C27H30FN5O5/c1-35-21-11-19-23(33-25(21)36-2)17(18(28)13-29-19)5-6-27-9-7-26(8-10-27,15-38-27)30-12-16-3-4-20-24(31-16)32-22(34)14-37-20/h3-4,11,13,30H,5-10,12,14-15H2,1-2H3,(H,31,32,34)
InChIKeyRPDKYTLXISFZSC-UHFFFAOYSA-N
XLogP3.32
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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-6,7-dimethoxy-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-6,7-dimethoxy-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 118736031) is 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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-6,7-dimethoxy-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-6,7-dimethoxy-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 COc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC.
What is the InChIKey of 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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 RPDKYTLXISFZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-35-21-11-19-23(33-25(21)36-2)17(18(28)13-29-19)5-6-27-9-7-26(8-10-27,15-38-27)30-12-16-3-4-20-24(31-16)32-22(34)14-37-20/h3-4,11,13,30H,5-10,12,14-15H2,1-2H3,(H,31,32,34).
What are the key properties of 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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-6,7-dimethoxy-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 523.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(3-fluoro-6,7-dimethoxy-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 118736031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).