1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C39H43FN8O5 — CID 164720464

About 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164720464) has the molecular formula C39H43FN8O5 and a molecular weight of 722.82 g/mol. Its IUPAC name is 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 164720464
• Molecular Formula: C39H43FN8O5
• Molecular Weight: 722.82 g/mol
• Exact Mass: 722.33
• IUPAC Name: 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
• InChI: InChI=1S/C39H43FN8O5/c1-45-21-29(26-6-12-41-20-28(26)38(45)50)25-18-32(52-2)30(33(19-25)53-3)22-46-13-7-23(8-14-46)24-9-15-47(16-10-24)31-5-4-27-36(35(31)40)43-44-37(27)48-17-11-34(49)42-39(48)51/h4-6,12,18-21,23-24H,7-11,13-17,22H2,1-3H3,(H,43,44)(H,42,49,51)
• InChIKey: JHKWRVOHHBXINQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.82
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164720464) is 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1.

What is the InChIKey of 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is JHKWRVOHHBXINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN8O5/c1-45-21-29(26-6-12-41-20-28(26)38(45)50)25-18-32(52-2)30(33(19-25)53-3)22-46-13-7-23(8-14-46)24-9-15-47(16-10-24)31-5-4-27-36(35(31)40)43-44-37(27)48-17-11-34(49)42-39(48)51/h4-6,12,18-21,23-24H,7-11,13-17,22H2,1-3H3,(H,43,44)(H,42,49,51).

What are the key properties of 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 722.82 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164720464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).