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

C27H28FN5O5 — CID 71152710

IUPACmethyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate
SMILESCOC(=O)c1ccc2ncc(F)c(CCC34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28FN5O5/c1-33(21-6-5-20-24(31-21)32-22(34)14-37-20)26-9-11-27(12-10-26,38-15-26)8-7-16-17(28)13-29-18-3-4-19(25(35)36-2)30-23(16)18/h3-6,13H,7-12,14-15H2,1-2H3,(H,31,32,34)
InChIKeyOSQHRYDMCFRJMT-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.43
Rot. Bonds6

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

methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate (PubChem CID 71152710) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate
PubChem CID71152710
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Namemethyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate
SMILESCOC(=O)c1ccc2ncc(F)c(CCC34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28FN5O5/c1-33(21-6-5-20-24(31-21)32-22(34)14-37-20)26-9-11-27(12-10-26,38-15-26)8-7-16-17(28)13-29-18-3-4-19(25(35)36-2)30-23(16)18/h3-6,13H,7-12,14-15H2,1-2H3,(H,31,32,34)
InChIKeyOSQHRYDMCFRJMT-UHFFFAOYSA-N
XLogP3.43
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate?
The IUPAC name of methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate (CID 71152710) is methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate is COC(=O)c1ccc2ncc(F)c(CCC34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate?
The InChIKey is OSQHRYDMCFRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-33(21-6-5-20-24(31-21)32-22(34)14-37-20)26-9-11-27(12-10-26,38-15-26)8-7-16-17(28)13-29-18-3-4-19(25(35)36-2)30-23(16)18/h3-6,13H,7-12,14-15H2,1-2H3,(H,31,32,34).
What are the key properties of methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate?
methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridine-2-carboxylate is sourced from PubChem (CID 71152710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).