2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium

C27H32FN4O3+ — CID 144500179

About 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium

2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium (PubChem CID 144500179) has the molecular formula C27H32FN4O3+ and a molecular weight of 479.58 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium.

Molecular Properties

• Compound Name: 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium
• PubChem CID: 144500179
• Molecular Formula: C27H32FN4O3+
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium
• SMILES: COc1ccc2ncc(F)c(CCC34CCC([NH2+]Cc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1
• InChI: InChI=1S/C27H31FN4O3/c1-33-24-3-2-21-25(32-24)19(20(28)16-30-21)4-5-26-6-9-27(10-7-26,11-8-26)31-15-18-14-22-23(17-29-18)35-13-12-34-22/h2-3,14,16-17,31H,4-13,15H2,1H3/p+1
• InChIKey: PZBFOXJKIHBGAU-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium?

The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium (CID 144500179) is 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium.

What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium?

The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium is COc1ccc2ncc(F)c(CCC34CCC([NH2+]Cc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1.

What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium?

The InChIKey is PZBFOXJKIHBGAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31FN4O3/c1-33-24-3-2-21-25(32-24)19(20(28)16-30-21)4-5-26-6-9-27(10-7-26,11-8-26)31-15-18-14-22-23(17-29-18)35-13-12-34-22/h2-3,14,16-17,31H,4-13,15H2,1H3/p+1.

What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium?

2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium has a molecular weight of 479.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]azanium is sourced from PubChem (CID 144500179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).