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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C43H43FN8O4 — CID 163972231

IUPAC1-[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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4)CC3)cccc2C1
InChIInChI=1S/C43H43FN8O4/c1-49-24-35(32-8-13-45-22-34(32)42(49)54)29-19-37(44)36(39(20-29)56-2)25-50-14-11-31-27(4-3-5-28(31)23-50)18-26-9-15-51(16-10-26)30-6-7-33-38(21-30)47-48-41(33)52-17-12-40(53)46-43(52)55/h3-8,13,19-22,24,26H,9-12,14-18,23,25H2,1-2H3,(H,47,48)(H,46,53,55)
InChIKeySQZJKKLYOHSNCE-UHFFFAOYSA-N
MW754.87 g/mol
LogP6.09
Rot. Bonds8

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]-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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 163972231) has the molecular formula C43H43FN8O4 and a molecular weight of 754.87 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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID163972231
Molecular FormulaC43H43FN8O4
Molecular Weight754.87 g/mol
Exact Mass754.34
IUPAC Name1-[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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(F)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4)CC3)cccc2C1
InChIInChI=1S/C43H43FN8O4/c1-49-24-35(32-8-13-45-22-34(32)42(49)54)29-19-37(44)36(39(20-29)56-2)25-50-14-11-31-27(4-3-5-28(31)23-50)18-26-9-15-51(16-10-26)30-6-7-33-38(21-30)47-48-41(33)52-17-12-40(53)46-43(52)55/h3-8,13,19-22,24,26H,9-12,14-18,23,25H2,1-2H3,(H,47,48)(H,46,53,55)
InChIKeySQZJKKLYOHSNCE-UHFFFAOYSA-N
XLogP6.09
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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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]-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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 163972231) 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]-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]-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]-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]c5c4)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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is SQZJKKLYOHSNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN8O4/c1-49-24-35(32-8-13-45-22-34(32)42(49)54)29-19-37(44)36(39(20-29)56-2)25-50-14-11-31-27(4-3-5-28(31)23-50)18-26-9-15-51(16-10-26)30-6-7-33-38(21-30)47-48-41(33)52-17-12-40(53)46-43(52)55/h3-8,13,19-22,24,26H,9-12,14-18,23,25H2,1-2H3,(H,47,48)(H,46,53,55).
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]-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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 754.87 g/mol, XLogP of 6.09, 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]-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 163972231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).