ethyl 4-[[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]butanoate

C31H36FN5O6 — CID 71153157

IUPACethyl 4-[[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]butanoate
SMILESCCOC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C31H36FN5O6/c1-2-40-27(39)4-3-15-41-26-8-6-23-28(37-26)21(22(32)17-33-23)9-10-31-13-11-30(12-14-31,19-43-31)34-16-20-5-7-24-29(35-20)36-25(38)18-42-24/h5-8,17,34H,2-4,9-16,18-19H2,1H3,(H,35,36,38)
InChIKeyAUMKIRNMXZPPIG-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.02
Rot. Bonds12

About ethyl 4-[[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]butanoate

ethyl 4-[[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]butanoate (PubChem CID 71153157) has the molecular formula C31H36FN5O6 and a molecular weight of 593.66 g/mol. Its IUPAC name is ethyl 4-[[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]butanoate.

Molecular Properties

Compound Nameethyl 4-[[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]butanoate
PubChem CID71153157
Molecular FormulaC31H36FN5O6
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Nameethyl 4-[[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]butanoate
SMILESCCOC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C31H36FN5O6/c1-2-40-27(39)4-3-15-41-26-8-6-23-28(37-26)21(22(32)17-33-23)9-10-31-13-11-30(12-14-31,19-43-31)34-16-20-5-7-24-29(35-20)36-25(38)18-42-24/h5-8,17,34H,2-4,9-16,18-19H2,1H3,(H,35,36,38)
InChIKeyAUMKIRNMXZPPIG-UHFFFAOYSA-N
XLogP4.02
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[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]butanoate?
The IUPAC name of ethyl 4-[[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]butanoate (CID 71153157) is ethyl 4-[[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]butanoate.
What is the SMILES notation for ethyl 4-[[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]butanoate?
The canonical SMILES for ethyl 4-[[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]butanoate is CCOC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of ethyl 4-[[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]butanoate?
The InChIKey is AUMKIRNMXZPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O6/c1-2-40-27(39)4-3-15-41-26-8-6-23-28(37-26)21(22(32)17-33-23)9-10-31-13-11-30(12-14-31,19-43-31)34-16-20-5-7-24-29(35-20)36-25(38)18-42-24/h5-8,17,34H,2-4,9-16,18-19H2,1H3,(H,35,36,38).
What are the key properties of ethyl 4-[[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]butanoate?
ethyl 4-[[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]butanoate has a molecular weight of 593.66 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[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]butanoate is sourced from PubChem (CID 71153157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).