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

C44H42F4N8O4 — CID 164720228

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

1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164720228) has the molecular formula C44H42F4N8O4 and a molecular weight of 822.86 g/mol. Its IUPAC name is 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 164720228
• Molecular Formula: C44H42F4N8O4
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.33
• IUPAC Name: 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1
• InChI: InChI=1S/C44H42F4N8O4/c1-53-23-33(30-8-13-49-21-32(30)42(53)58)28-19-35(45)34(37(20-28)60-2)24-54-14-11-29-26(4-3-5-27(29)22-54)18-25-9-15-55(16-10-25)36-7-6-31-40(39(36)44(46,47)48)51-52-41(31)56-17-12-38(57)50-43(56)59/h3-8,13,19-21,23,25H,9-12,14-18,22,24H2,1-2H3,(H,51,52)(H,50,57,59)
• InChIKey: ALBBWJPQZISLHY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 128.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164720228) is 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1.

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

The InChIKey is ALBBWJPQZISLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F4N8O4/c1-53-23-33(30-8-13-49-21-32(30)42(53)58)28-19-35(45)34(37(20-28)60-2)24-54-14-11-29-26(4-3-5-27(29)22-54)18-25-9-15-55(16-10-25)36-7-6-31-40(39(36)44(46,47)48)51-52-41(31)56-17-12-38(57)50-43(56)59/h3-8,13,19-21,23,25H,9-12,14-18,22,24H2,1-2H3,(H,51,52)(H,50,57,59).

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

1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 822.86 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[2-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164720228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).