8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one

C28H33FN4O4 — CID 171344213

IUPAC8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(cn5)OCCC6)(CC3)CO4)c2n1CCO
InChIInChI=1S/C28H33FN4O4/c29-22-16-31-23-3-4-25(35)33(11-12-34)26(23)21(22)5-6-28-9-7-27(8-10-28,18-37-28)32-15-20-14-19-2-1-13-36-24(19)17-30-20/h3-4,14,16-17,32,34H,1-2,5-13,15,18H2
InChIKeyIZGBVASVBMKQOG-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.05
Rot. Bonds8

About 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one

8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (PubChem CID 171344213) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
PubChem CID171344213
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(cn5)OCCC6)(CC3)CO4)c2n1CCO
InChIInChI=1S/C28H33FN4O4/c29-22-16-31-23-3-4-25(35)33(11-12-34)26(23)21(22)5-6-28-9-7-27(8-10-28,18-37-28)32-15-20-14-19-2-1-13-36-24(19)17-30-20/h3-4,14,16-17,32,34H,1-2,5-13,15,18H2
InChIKeyIZGBVASVBMKQOG-UHFFFAOYSA-N
XLogP3.05
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The IUPAC name of 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (CID 171344213) is 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one.
What is the SMILES notation for 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The canonical SMILES for 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one is O=c1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(cn5)OCCC6)(CC3)CO4)c2n1CCO.
What is the InChIKey of 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The InChIKey is IZGBVASVBMKQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c29-22-16-31-23-3-4-25(35)33(11-12-34)26(23)21(22)5-6-28-9-7-27(8-10-28,18-37-28)32-15-20-14-19-2-1-13-36-24(19)17-30-20/h3-4,14,16-17,32,34H,1-2,5-13,15,18H2.
What are the key properties of 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one has a molecular weight of 508.59 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one is sourced from PubChem (CID 171344213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).