2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide

C29H33FN6O5 — CID 71152843

IUPAC2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C29H33FN6O5/c1-36(2)25(38)16-40-24-6-4-21-26(35-24)19(20(30)14-31-21)7-8-29-11-9-28(10-12-29,17-41-29)32-13-18-3-5-22-27(33-18)34-23(37)15-39-22/h3-6,14,32H,7-13,15-17H2,1-2H3,(H,33,34,37)
InChIKeyLIRNZJCTRSWRJY-UHFFFAOYSA-N
MW564.62 g/mol
LogP2.77
Rot. Bonds9

About 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide

2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide (PubChem CID 71152843) has the molecular formula C29H33FN6O5 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide
PubChem CID71152843
Molecular FormulaC29H33FN6O5
Molecular Weight564.62 g/mol
Exact Mass564.25
IUPAC Name2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C29H33FN6O5/c1-36(2)25(38)16-40-24-6-4-21-26(35-24)19(20(30)14-31-21)7-8-29-11-9-28(10-12-29,17-41-29)32-13-18-3-5-22-27(33-18)34-23(37)15-39-22/h3-6,14,32H,7-13,15-17H2,1-2H3,(H,33,34,37)
InChIKeyLIRNZJCTRSWRJY-UHFFFAOYSA-N
XLogP2.77
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide (CID 71152843) is 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is LIRNZJCTRSWRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O5/c1-36(2)25(38)16-40-24-6-4-21-26(35-24)19(20(30)14-31-21)7-8-29-11-9-28(10-12-29,17-41-29)32-13-18-3-5-22-27(33-18)34-23(37)15-39-22/h3-6,14,32H,7-13,15-17H2,1-2H3,(H,33,34,37).
What are the key properties of 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide?
2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 564.62 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-8-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 71152843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).