3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H42FN7O7 — CID 170067127

About 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170067127) has the molecular formula C43H42FN7O7 and a molecular weight of 787.85 g/mol. Its IUPAC name is 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170067127
• Molecular Formula: C43H42FN7O7
• Molecular Weight: 787.85 g/mol
• Exact Mass: 787.31
• IUPAC Name: 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnc(N4CC(OC)C4)cc23)cc(O)c1CN1CCc2cc(-c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)cc(F)c2C1
• InChI: InChI=1S/C43H42FN7O7/c1-47-20-30(28-16-38(45-17-29(28)42(47)55)50-18-26(19-50)57-3)25-14-36(52)32(37(15-25)58-4)22-49-11-10-23-12-24(13-33(44)31(23)21-49)27-6-5-7-34-40(27)48(2)43(56)51(34)35-8-9-39(53)46-41(35)54/h5-7,12-17,20,26,35,52H,8-11,18-19,21-22H2,1-4H3,(H,46,53,54)
• InChIKey: WCSAEJDQSHJKIX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 153.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.85
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170067127) is 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnc(N4CC(OC)C4)cc23)cc(O)c1CN1CCc2cc(-c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)cc(F)c2C1.

What is the InChIKey of 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WCSAEJDQSHJKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42FN7O7/c1-47-20-30(28-16-38(45-17-29(28)42(47)55)50-18-26(19-50)57-3)25-14-36(52)32(37(15-25)58-4)22-49-11-10-23-12-24(13-33(44)31(23)21-49)27-6-5-7-34-40(27)48(2)43(56)51(34)35-8-9-39(53)46-41(35)54/h5-7,12-17,20,26,35,52H,8-11,18-19,21-22H2,1-4H3,(H,46,53,54).

What are the key properties of 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 787.85 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-fluoro-2-[[2-hydroxy-6-methoxy-4-[6-(3-methoxyazetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170067127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).