N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C27H30FN3O4 — CID 71151122

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 71151122) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
• PubChem CID: 71151122
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
• SMILES: COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(c5)OCCO6)(CC3)CO4)c2n1
• InChI: InChI=1S/C27H30FN3O4/c1-32-24-5-3-21-25(31-24)19(20(28)16-29-21)6-7-27-10-8-26(9-11-27,17-35-27)30-15-18-2-4-22-23(14-18)34-13-12-33-22/h2-5,14,16,30H,6-13,15,17H2,1H3
• InChIKey: BMPYUKPQAZFIGL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 71151122) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(c5)OCCO6)(CC3)CO4)c2n1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

The InChIKey is BMPYUKPQAZFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-32-24-5-3-21-25(31-24)19(20(28)16-29-21)6-7-27-10-8-26(9-11-27,17-35-27)30-15-18-2-4-22-23(14-18)34-13-12-33-22/h2-5,14,16,30H,6-13,15,17H2,1H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 479.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 71151122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).