1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

C26H29FN4O5 — CID 71152866

IUPAC1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(CC(O)C34CCC(N(C)c5cc6c(cn5)OCCO6)(CC3)CO4)c2n1
InChIInChI=1S/C26H29FN4O5/c1-31(22-12-19-20(14-29-22)35-10-9-34-19)25-5-7-26(8-6-25,36-15-25)21(32)11-16-17(27)13-28-18-3-4-23(33-2)30-24(16)18/h3-4,12-14,21,32H,5-11,15H2,1-2H3
InChIKeyLNPIVSUTWRBVQG-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.07
Rot. Bonds6

About 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 71152866) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID71152866
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(CC(O)C34CCC(N(C)c5cc6c(cn5)OCCO6)(CC3)CO4)c2n1
InChIInChI=1S/C26H29FN4O5/c1-31(22-12-19-20(14-29-22)35-10-9-34-19)25-5-7-26(8-6-25,36-15-25)21(32)11-16-17(27)13-28-18-3-4-23(33-2)30-24(16)18/h3-4,12-14,21,32H,5-11,15H2,1-2H3
InChIKeyLNPIVSUTWRBVQG-UHFFFAOYSA-N
XLogP3.07
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 71152866) is 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.
What is the SMILES notation for 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is COc1ccc2ncc(F)c(CC(O)C34CCC(N(C)c5cc6c(cn5)OCCO6)(CC3)CO4)c2n1.
What is the InChIKey of 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is LNPIVSUTWRBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-31(22-12-19-20(14-29-22)35-10-9-34-19)25-5-7-26(8-6-25,36-15-25)21(32)11-16-17(27)13-28-18-3-4-23(33-2)30-24(16)18/h3-4,12-14,21,32H,5-11,15H2,1-2H3.
What are the key properties of 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 496.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl(methyl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 71152866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).