3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H40F3N7O6 — CID 170067671

About 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170067671) has the molecular formula C43H40F3N7O6 and a molecular weight of 807.83 g/mol. Its IUPAC name is 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170067671
• Molecular Formula: C43H40F3N7O6
• Molecular Weight: 807.83 g/mol
• Exact Mass: 807.30
• IUPAC Name: 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnc(N4CCC4)cc23)cc(OC)c1CN1Cc2c(F)cc(-c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)cc2C(F)(F)C1
• InChI: InChI=1S/C43H40F3N7O6/c1-49-19-28(26-17-37(52-11-6-12-52)47-18-27(26)41(49)56)24-15-35(58-3)30(36(16-24)59-4)21-51-20-29-31(43(45,46)22-51)13-23(14-32(29)44)25-7-5-8-33-39(25)50(2)42(57)53(33)34-9-10-38(54)48-40(34)55/h5,7-8,13-19,34H,6,9-12,20-22H2,1-4H3,(H,48,54,55)
• InChIKey: KJPQYMSKEFIFDF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 132.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.83
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170067671) is 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnc(N4CCC4)cc23)cc(OC)c1CN1Cc2c(F)cc(-c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)cc2C(F)(F)C1.

What is the InChIKey of 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is KJPQYMSKEFIFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F3N7O6/c1-49-19-28(26-17-37(52-11-6-12-52)47-18-27(26)41(49)56)24-15-35(58-3)30(36(16-24)59-4)21-51-20-29-31(43(45,46)22-51)13-23(14-32(29)44)25-7-5-8-33-39(25)50(2)42(57)53(33)34-9-10-38(54)48-40(34)55/h5,7-8,13-19,34H,6,9-12,20-22H2,1-4H3,(H,48,54,55).

What are the key properties of 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 807.83 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-4,4,8-trifluoro-1,3-dihydroisoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170067671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).