[2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane

C38H43ClFN7O4 — CID 176924560

About [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane

[2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane (PubChem CID 176924560) has the molecular formula C38H43ClFN7O4 and a molecular weight of 716.26 g/mol. Its IUPAC name is [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane.

Molecular Properties

• Compound Name: [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane
• PubChem CID: 176924560
• Molecular Formula: C38H43ClFN7O4
• Molecular Weight: 716.26 g/mol
• Exact Mass: 715.30
• IUPAC Name: [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane
• SMILES: CC.CC1COCCN1C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1
• InChI: InChI=1S/C36H37ClFN7O4.C2H6/c1-23-20-47-14-13-45(23)34(46)27-15-25(38)7-8-30(27)49-33-32(40-35(37)42-41-33)44-21-36(22-44)16-26(17-36)48-31-9-11-39-29-10-12-43(19-28(29)31)18-24-5-3-2-4-6-24;1-2/h2-9,11,15,23,26H,10,12-14,16-22H2,1H3;1-2H3
• InChIKey: SINGCTYCVLJTJO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 106.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.26
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane?

The IUPAC name of [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane (CID 176924560) is [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane.

What is the SMILES notation for [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane?

The canonical SMILES for [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane is CC.CC1COCCN1C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1.

What is the InChIKey of [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane?

The InChIKey is SINGCTYCVLJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN7O4.C2H6/c1-23-20-47-14-13-45(23)34(46)27-15-25(38)7-8-30(27)49-33-32(40-35(37)42-41-33)44-21-36(22-44)16-26(17-36)48-31-9-11-39-29-10-12-43(19-28(29)31)18-24-5-3-2-4-6-24;1-2/h2-9,11,15,23,26H,10,12-14,16-22H2,1H3;1-2H3.

What are the key properties of [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane?

[2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane has a molecular weight of 716.26 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane is sourced from PubChem (CID 176924560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).