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-fluoro-N,N-di(propan-2-yl)benzamide

C37H41ClFN7O3 — CID 176923246

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-fluoro-N,N-di(propan-2-yl)benzamide

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-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 176923246) has the molecular formula C37H41ClFN7O3 and a molecular weight of 686.23 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-fluoro-N,N-di(propan-2-yl)benzamide.

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-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 176923246
• Molecular Formula: C37H41ClFN7O3
• Molecular Weight: 686.23 g/mol
• Exact Mass: 685.29
• 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-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1)C(C)C
• InChI: InChI=1S/C37H41ClFN7O3/c1-23(2)46(24(3)4)35(47)28-16-26(39)10-11-31(28)49-34-33(41-36(38)43-42-34)45-21-37(22-45)17-27(18-37)48-32-12-14-40-30-13-15-44(20-29(30)32)19-25-8-6-5-7-9-25/h5-12,14,16,23-24,27H,13,15,17-22H2,1-4H3
• InChIKey: GSPWYVOSPPSWTL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 96.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.23
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-fluoro-N,N-di(propan-2-yl)benzamide?

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-fluoro-N,N-di(propan-2-yl)benzamide (CID 176923246) 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-fluoro-N,N-di(propan-2-yl)benzamide.

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-fluoro-N,N-di(propan-2-yl)benzamide?

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-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1)C(C)C.

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-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is GSPWYVOSPPSWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClFN7O3/c1-23(2)46(24(3)4)35(47)28-16-26(39)10-11-31(28)49-34-33(41-36(38)43-42-34)45-21-37(22-45)17-27(18-37)48-32-12-14-40-30-13-15-44(20-29(30)32)19-25-8-6-5-7-9-25/h5-12,14,16,23-24,27H,13,15,17-22H2,1-4H3.

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-fluoro-N,N-di(propan-2-yl)benzamide?

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-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 686.23 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 176923246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).