5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

C39H51FN8O4 — CID 176925431

About 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 176925431) has the molecular formula C39H51FN8O4 and a molecular weight of 714.89 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 176925431
• Molecular Formula: C39H51FN8O4
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.40
• IUPAC Name: 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC5(CCCO5)C3)CC4)C2)C1)C(C)C
• InChI: InChI=1S/C39H51FN8O4/c1-26(2)48(27(3)4)37(49)30-17-28(40)7-8-33(30)52-36-35(42-25-43-44-36)47-21-38(22-47)18-29(19-38)51-34-9-12-41-32-10-15-45(20-31(32)34)13-6-14-46-23-39(24-46)11-5-16-50-39/h7-9,12,17,25-27,29H,5-6,10-11,13-16,18-24H2,1-4H3
• InChIKey: NRSRPUWCHOQBCR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 109.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (CID 176925431) is 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC5(CCCO5)C3)CC4)C2)C1)C(C)C.

What is the InChIKey of 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The InChIKey is NRSRPUWCHOQBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN8O4/c1-26(2)48(27(3)4)37(49)30-17-28(40)7-8-33(30)52-36-35(42-25-43-44-36)47-21-38(22-47)18-29(19-38)51-34-9-12-41-32-10-15-45(20-31(32)34)13-6-14-46-23-39(24-46)11-5-16-50-39/h7-9,12,17,25-27,29H,5-6,10-11,13-16,18-24H2,1-4H3.

What are the key properties of 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 714.89 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 176925431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).