7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H29F2N5O4 — CID 71181495

IUPAC7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6)(CC3)CO4)c2n1
InChIInChI=1S/C27H29F2N5O4/c1-15-22(29)19(32-25-24(15)37-13-20(35)33-25)12-31-26-7-9-27(10-8-26,38-14-26)6-5-16-17(28)11-30-18-3-4-21(36-2)34-23(16)18/h3-4,11,31H,5-10,12-14H2,1-2H3,(H,32,33,35)
InChIKeyUAKHGHPUFYJSQX-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.76
Rot. Bonds7

About 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 71181495) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID71181495
Molecular FormulaC27H29F2N5O4
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6)(CC3)CO4)c2n1
InChIInChI=1S/C27H29F2N5O4/c1-15-22(29)19(32-25-24(15)37-13-20(35)33-25)12-31-26-7-9-27(10-8-26,38-14-26)6-5-16-17(28)11-30-18-3-4-21(36-2)34-23(16)18/h3-4,11,31H,5-10,12-14H2,1-2H3,(H,32,33,35)
InChIKeyUAKHGHPUFYJSQX-UHFFFAOYSA-N
XLogP3.76
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-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 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 71181495) is 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6)(CC3)CO4)c2n1.
What is the InChIKey of 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is UAKHGHPUFYJSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-15-22(29)19(32-25-24(15)37-13-20(35)33-25)12-31-26-7-9-27(10-8-26,38-14-26)6-5-16-17(28)11-30-18-3-4-21(36-2)34-23(16)18/h3-4,11,31H,5-10,12-14H2,1-2H3,(H,32,33,35).
What are the key properties of 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 525.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-8-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 71181495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).