5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

C37H51FN8O4 — CID 176925007

About 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 176925007) has the molecular formula C37H51FN8O4 and a molecular weight of 690.87 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 176925007
• Molecular Formula: C37H51FN8O4
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.40
• IUPAC Name: 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC(Oc2ccnc3c2CN(CCCN2CCCOCC2)CC3)CC1)C(C)C
• InChI: InChI=1S/C37H51FN8O4/c1-26(2)46(27(3)4)37(47)30-23-28(38)7-8-33(30)50-36-35(40-25-41-42-36)45-18-10-29(11-19-45)49-34-9-13-39-32-12-17-44(24-31(32)34)15-5-14-43-16-6-21-48-22-20-43/h7-9,13,23,25-27,29H,5-6,10-12,14-22,24H2,1-4H3
• InChIKey: VUZFUUQCUQSWCN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 109.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (CID 176925007) is 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-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-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC(Oc2ccnc3c2CN(CCCN2CCCOCC2)CC3)CC1)C(C)C.

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

The InChIKey is VUZFUUQCUQSWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN8O4/c1-26(2)46(27(3)4)37(47)30-23-28(38)7-8-33(30)50-36-35(40-25-41-42-36)45-18-10-29(11-19-45)49-34-9-13-39-32-12-17-44(24-31(32)34)15-5-14-43-16-6-21-48-22-20-43/h7-9,13,23,25-27,29H,5-6,10-12,14-22,24H2,1-4H3.

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

5-fluoro-2-[[5-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 690.87 g/mol, XLogP of 4.98, 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-[4-[[6-[3-(1,4-oxazepan-4-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 176925007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).