tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

C24H33FN4O3 — CID 71152991

IUPACtert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCN(C)c1ccc2ncc(F)c(CCC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1
InChIInChI=1S/C24H33FN4O3/c1-22(2,3)32-21(30)28-23-10-12-24(13-11-23,31-15-23)9-8-16-17(25)14-26-18-6-7-19(29(4)5)27-20(16)18/h6-7,14H,8-13,15H2,1-5H3,(H,28,30)
InChIKeyXDTKTQKVYTXOLC-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (PubChem CID 71152991) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
PubChem CID71152991
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Nametert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCN(C)c1ccc2ncc(F)c(CCC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1
InChIInChI=1S/C24H33FN4O3/c1-22(2,3)32-21(30)28-23-10-12-24(13-11-23,31-15-23)9-8-16-17(25)14-26-18-6-7-19(29(4)5)27-20(16)18/h6-7,14H,8-13,15H2,1-5H3,(H,28,30)
InChIKeyXDTKTQKVYTXOLC-UHFFFAOYSA-N
XLogP4.37
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 90363075
ethyl 2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]acetate
CID 71151131
tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71152893
benzyl N-[2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]ethyl]carbamate
CID 71150985
5-[[[1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-N,N-dimethylpyrimidin-2-amine
CID 90362913
tert-butyl N-[1-[2-[3-cyano-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71153024
N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 89315874
[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71152836
[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151029
N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71153210
N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 90362894
methyl 5-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridine-3-carboxylate
CID 71152659

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (CID 71152991) is tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is CN(C)c1ccc2ncc(F)c(CCC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1.
What is the InChIKey of tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The InChIKey is XDTKTQKVYTXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-22(2,3)32-21(30)28-23-10-12-24(13-11-23,31-15-23)9-8-16-17(25)14-26-18-6-7-19(29(4)5)27-20(16)18/h6-7,14H,8-13,15H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate has a molecular weight of 444.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is sourced from PubChem (CID 71152991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).