3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H36F2N8O7 — CID 170067337

About 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170067337) has the molecular formula C43H36F2N8O7 and a molecular weight of 814.81 g/mol. Its IUPAC name is 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170067337
• Molecular Formula: C43H36F2N8O7
• Molecular Weight: 814.81 g/mol
• Exact Mass: 814.27
• IUPAC Name: 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnc(-c4cnn(C)c4)cc23)cc(OC)c1CN1C(=O)C(F)(F)c2cc(-c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)ccc21
• InChI: InChI=1S/C43H36F2N8O7/c1-49-20-28(26-16-31(24-17-47-50(2)19-24)46-18-27(26)40(49)56)23-14-35(59-4)29(36(15-23)60-5)21-52-32-10-9-22(13-30(32)43(44,45)41(52)57)25-7-6-8-33-38(25)51(3)42(58)53(33)34-11-12-37(54)48-39(34)55/h6-10,13-20,34H,11-12,21H2,1-5H3,(H,48,54,55)
• InChIKey: RURFAHUFOSCPEG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 164.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.81
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170067337) is 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnc(-c4cnn(C)c4)cc23)cc(OC)c1CN1C(=O)C(F)(F)c2cc(-c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)ccc21.

What is the InChIKey of 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is RURFAHUFOSCPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2N8O7/c1-49-20-28(26-16-31(24-17-47-50(2)19-24)46-18-27(26)40(49)56)23-14-35(59-4)29(36(15-23)60-5)21-52-32-10-9-22(13-30(32)43(44,45)41(52)57)25-7-6-8-33-38(25)51(3)42(58)53(33)34-11-12-37(54)48-39(34)55/h6-10,13-20,34H,11-12,21H2,1-5H3,(H,48,54,55).

What are the key properties of 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 814.81 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[2,6-dimethoxy-4-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,3-difluoro-2-oxoindol-5-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170067337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).