4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol

C26H30FN3O4 — CID 162668295

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol (PubChem CID 162668295) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol
• PubChem CID: 162668295
• Molecular Formula: C26H30FN3O4
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol
• SMILES: COc1ccc2ncc(F)c(CCC3(O)CCC(NCc4ccc5c(c4)OCCO5)CC3)c2n1
• InChI: InChI=1S/C26H30FN3O4/c1-32-24-5-3-21-25(30-24)19(20(27)16-29-21)8-11-26(31)9-6-18(7-10-26)28-15-17-2-4-22-23(14-17)34-13-12-33-22/h2-5,14,16,18,28,31H,6-13,15H2,1H3
• InChIKey: UYMDIJRCZKBEMY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 85.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol (CID 162668295) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol is COc1ccc2ncc(F)c(CCC3(O)CCC(NCc4ccc5c(c4)OCCO5)CC3)c2n1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol?

The InChIKey is UYMDIJRCZKBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-32-24-5-3-21-25(30-24)19(20(27)16-29-21)8-11-26(31)9-6-18(7-10-26)28-15-17-2-4-22-23(14-17)34-13-12-33-22/h2-5,14,16,18,28,31H,6-13,15H2,1H3.

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol?

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol has a molecular weight of 467.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 162668295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).