1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C44H45FN8O5 — CID 164720333

About 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164720333) has the molecular formula C44H45FN8O5 and a molecular weight of 784.89 g/mol. Its IUPAC name is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 164720333
• Molecular Formula: C44H45FN8O5
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.35
• IUPAC Name: 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4F)CC3)cccc2C1
• InChI: InChI=1S/C44H45FN8O5/c1-50-24-34(31-9-14-46-22-33(31)43(50)55)29-20-37(57-2)35(38(21-29)58-3)25-51-15-12-30-27(5-4-6-28(30)23-51)19-26-10-16-52(17-11-26)36-8-7-32-41(40(36)45)48-49-42(32)53-18-13-39(54)47-44(53)56/h4-9,14,20-22,24,26H,10-13,15-19,23,25H2,1-3H3,(H,48,49)(H,47,54,56)
• InChIKey: BPNDFVRKPVJBQP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164720333) is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4F)CC3)cccc2C1.

What is the InChIKey of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BPNDFVRKPVJBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN8O5/c1-50-24-34(31-9-14-46-22-33(31)43(50)55)29-20-37(57-2)35(38(21-29)58-3)25-51-15-12-30-27(5-4-6-28(30)23-51)19-26-10-16-52(17-11-26)36-8-7-32-41(40(36)45)48-49-42(32)53-18-13-39(54)47-44(53)56/h4-9,14,20-22,24,26H,10-13,15-19,23,25H2,1-3H3,(H,48,49)(H,47,54,56).

What are the key properties of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 784.89 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164720333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).