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

C27H31FN4O5 — CID 171353461

IUPAC8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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)OCCO6)(CC3)CO4)c2n1CCO
InChIInChI=1S/C27H31FN4O5/c28-20-15-30-21-1-2-24(34)32(9-10-33)25(21)19(20)3-4-27-7-5-26(6-8-27,17-37-27)31-14-18-13-22-23(16-29-18)36-12-11-35-22/h1-2,13,15-16,31,33H,3-12,14,17H2
InChIKeyRPOLUVVLZFMZNT-UHFFFAOYSA-N
MW510.57 g/mol
LogP2.50
Rot. Bonds8

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

8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (PubChem CID 171353461) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
PubChem CID171353461
Molecular FormulaC27H31FN4O5
Molecular Weight510.57 g/mol
Exact Mass510.23
IUPAC Name8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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)OCCO6)(CC3)CO4)c2n1CCO
InChIInChI=1S/C27H31FN4O5/c28-20-15-30-21-1-2-24(34)32(9-10-33)25(21)19(20)3-4-27-7-5-26(6-8-27,17-37-27)31-14-18-13-22-23(16-29-18)36-12-11-35-22/h1-2,13,15-16,31,33H,3-12,14,17H2
InChIKeyRPOLUVVLZFMZNT-UHFFFAOYSA-N
XLogP2.50
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (CID 171353461) is 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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)OCCO6)(CC3)CO4)c2n1CCO.
What is the InChIKey of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The InChIKey is RPOLUVVLZFMZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5/c28-20-15-30-21-1-2-24(34)32(9-10-33)25(21)19(20)3-4-27-7-5-26(6-8-27,17-37-27)31-14-18-13-22-23(16-29-18)36-12-11-35-22/h1-2,13,15-16,31,33H,3-12,14,17H2.
What are the key properties of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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 510.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-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 171353461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).