methyl 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-naphthyridine-2-carboxylate

C27H28FN5O5 — CID 71152709

IUPACmethyl 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-naphthyridine-2-carboxylate
SMILESCOC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28FN5O5/c1-36-25(35)20-4-3-19-23(32-20)17(18(28)13-29-19)6-7-27-10-8-26(9-11-27,15-38-27)30-12-16-2-5-21-24(31-16)33-22(34)14-37-21/h2-5,13,30H,6-12,14-15H2,1H3,(H,31,33,34)
InChIKeyGUTOCTQLMMUUBN-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.09
Rot. Bonds7

About methyl 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-naphthyridine-2-carboxylate

methyl 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-naphthyridine-2-carboxylate (PubChem CID 71152709) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is methyl 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-naphthyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 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-naphthyridine-2-carboxylate
PubChem CID71152709
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Namemethyl 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-naphthyridine-2-carboxylate
SMILESCOC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C27H28FN5O5/c1-36-25(35)20-4-3-19-23(32-20)17(18(28)13-29-19)6-7-27-10-8-26(9-11-27,15-38-27)30-12-16-2-5-21-24(31-16)33-22(34)14-37-21/h2-5,13,30H,6-12,14-15H2,1H3,(H,31,33,34)
InChIKeyGUTOCTQLMMUUBN-UHFFFAOYSA-N
XLogP3.09
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 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-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-naphthyridine-2-carboxylate?
The IUPAC name of methyl 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-naphthyridine-2-carboxylate (CID 71152709) is methyl 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-naphthyridine-2-carboxylate.
What is the SMILES notation for methyl 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-naphthyridine-2-carboxylate?
The canonical SMILES for methyl 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-naphthyridine-2-carboxylate is COC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of methyl 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-naphthyridine-2-carboxylate?
The InChIKey is GUTOCTQLMMUUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-36-25(35)20-4-3-19-23(32-20)17(18(28)13-29-19)6-7-27-10-8-26(9-11-27,15-38-27)30-12-16-2-5-21-24(31-16)33-22(34)14-37-21/h2-5,13,30H,6-12,14-15H2,1H3,(H,31,33,34).
What are the key properties of methyl 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-naphthyridine-2-carboxylate?
methyl 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-naphthyridine-2-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-naphthyridine-2-carboxylate is sourced from PubChem (CID 71152709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).