1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane

C74H90F3N11O10 — CID 159718304

About 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane

1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane (PubChem CID 159718304) has the molecular formula C74H90F3N11O10 and a molecular weight of 1350.59 g/mol. Its IUPAC name is 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane.

Molecular Properties

• Compound Name: 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane
• PubChem CID: 159718304
• Molecular Formula: C74H90F3N11O10
• Molecular Weight: 1350.59 g/mol
• Exact Mass: 1349.68
• IUPAC Name: 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane
• SMILES: C.COc1ccc2ncc(F)c(CC(O)C34CCC(N)(CC3)CC4)c2n1.COc1ccc2ncc(F)c(C[C@@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1.COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1
• InChI: InChI=1S/2C27H31FN4O4.C19H24FN3O2.CH4/c2*1-34-24-3-2-20-25(32-24)18(19(28)15-30-20)13-23(33)26-4-7-27(8-5-26,9-6-26)31-14-17-12-21-22(16-29-17)36-11-10-35-21;1-25-16-3-2-14-17(23-16)12(13(20)11-22-14)10-15(24)18-4-7-19(21,8-5-18)9-6-18;/h2*2-3,12,15-16,23,31,33H,4-11,13-14H2,1H3;2-3,11,15,24H,4-10,21H2,1H3;1H4/t2*23-,26?,27?;;/m10../s1
• InChIKey: MZSBBGRMGIBODI-IZHGCKIDSA-N
• XLogP: 10.83
• TPSA: 278.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.59
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane?

The IUPAC name of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane (CID 159718304) is 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane.

What is the SMILES notation for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane?

The canonical SMILES for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane is C.COc1ccc2ncc(F)c(CC(O)C34CCC(N)(CC3)CC4)c2n1.COc1ccc2ncc(F)c(C[C@@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1.COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1.

What is the InChIKey of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane?

The InChIKey is MZSBBGRMGIBODI-IZHGCKIDSA-N. The full InChI is InChI=1S/2C27H31FN4O4.C19H24FN3O2.CH4/c2*1-34-24-3-2-20-25(32-24)18(19(28)15-30-20)13-23(33)26-4-7-27(8-5-26,9-6-26)31-14-17-12-21-22(16-29-17)36-11-10-35-21;1-25-16-3-2-14-17(23-16)12(13(20)11-22-14)10-15(24)18-4-7-19(21,8-5-18)9-6-18;/h2*2-3,12,15-16,23,31,33H,4-11,13-14H2,1H3;2-3,11,15,24H,4-10,21H2,1H3;1H4/t2*23-,26?,27?;;/m10../s1.

What are the key properties of 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane?

1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane has a molecular weight of 1350.59 g/mol, XLogP of 10.83, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;(1R)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol;methane is sourced from PubChem (CID 159718304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).