6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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

C30H36FN7O4 — CID 118736032

IUPAC6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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
SMILESCOc1ccc2nc(N3CCNCC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C30H36FN7O4/c1-40-24-5-3-21-26(37-24)20(25(31)28(35-21)38-14-12-32-13-15-38)6-7-30-10-8-29(9-11-30,18-42-30)33-16-19-2-4-22-27(34-19)36-23(39)17-41-22/h2-5,32-33H,6-18H2,1H3,(H,34,36,39)
InChIKeyNLUPTHUBWWMQAE-UHFFFAOYSA-N
MW577.66 g/mol
LogP2.72
Rot. Bonds8

About 6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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 118736032) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is 6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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 CID118736032
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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
SMILESCOc1ccc2nc(N3CCNCC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C30H36FN7O4/c1-40-24-5-3-21-26(37-24)20(25(31)28(35-21)38-14-12-32-13-15-38)6-7-30-10-8-29(9-11-30,18-42-30)33-16-19-2-4-22-27(34-19)36-23(39)17-41-22/h2-5,32-33H,6-18H2,1H3,(H,34,36,39)
InChIKeyNLUPTHUBWWMQAE-UHFFFAOYSA-N
XLogP2.72
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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 118736032) is 6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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 COc1ccc2nc(N3CCNCC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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 NLUPTHUBWWMQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-40-24-5-3-21-26(37-24)20(25(31)28(35-21)38-14-12-32-13-15-38)6-7-30-10-8-29(9-11-30,18-42-30)33-16-19-2-4-22-27(34-19)36-23(39)17-41-22/h2-5,32-33H,6-18H2,1H3,(H,34,36,39).
What are the key properties of 6-[[[1-[2-(3-fluoro-6-methoxy-2-piperazin-1-yl-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-methoxy-2-piperazin-1-yl-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 577.66 g/mol, XLogP of 2.72, 8 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-2-piperazin-1-yl-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 118736032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).