1-[7-fluoro-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

C43H42F2N8O4 — CID 164720757

IUPAC1-[7-fluoro-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]c5c4F)CC3)cccc2C1
InChIInChI=1S/C43H42F2N8O4/c1-50-23-33(30-8-13-46-21-32(30)42(50)55)28-19-35(44)34(37(20-28)57-2)24-51-14-11-29-26(4-3-5-27(29)22-51)18-25-9-15-52(16-10-25)36-7-6-31-40(39(36)45)48-49-41(31)53-17-12-38(54)47-43(53)56/h3-8,13,19-21,23,25H,9-12,14-18,22,24H2,1-2H3,(H,48,49)(H,47,54,56)
InChIKeyBERBOHVDGBNTMG-UHFFFAOYSA-N
MW772.86 g/mol
LogP6.23
Rot. Bonds8

About 1-[7-fluoro-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-[7-fluoro-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 164720757) has the molecular formula C43H42F2N8O4 and a molecular weight of 772.86 g/mol. Its IUPAC name is 1-[7-fluoro-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-[7-fluoro-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 CID164720757
Molecular FormulaC43H42F2N8O4
Molecular Weight772.86 g/mol
Exact Mass772.33
IUPAC Name1-[7-fluoro-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]c5c4F)CC3)cccc2C1
InChIInChI=1S/C43H42F2N8O4/c1-50-23-33(30-8-13-46-21-32(30)42(50)55)28-19-35(44)34(37(20-28)57-2)24-51-14-11-29-26(4-3-5-27(29)22-51)18-25-9-15-52(16-10-25)36-7-6-31-40(39(36)45)48-49-41(31)53-17-12-38(54)47-43(53)56/h3-8,13,19-21,23,25H,9-12,14-18,22,24H2,1-2H3,(H,48,49)(H,47,54,56)
InChIKeyBERBOHVDGBNTMG-UHFFFAOYSA-N
XLogP6.23
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-fluoro-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-[7-fluoro-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-[7-fluoro-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 164720757) is 1-[7-fluoro-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-[7-fluoro-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-[7-fluoro-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]c5c4F)CC3)cccc2C1.
What is the InChIKey of 1-[7-fluoro-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 BERBOHVDGBNTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N8O4/c1-50-23-33(30-8-13-46-21-32(30)42(50)55)28-19-35(44)34(37(20-28)57-2)24-51-14-11-29-26(4-3-5-27(29)22-51)18-25-9-15-52(16-10-25)36-7-6-31-40(39(36)45)48-49-41(31)53-17-12-38(54)47-43(53)56/h3-8,13,19-21,23,25H,9-12,14-18,22,24H2,1-2H3,(H,48,49)(H,47,54,56).
What are the key properties of 1-[7-fluoro-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-[7-fluoro-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 772.86 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-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 164720757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).