3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C38H39FN6O8S — CID 156508038

About 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156508038) has the molecular formula C38H39FN6O8S and a molecular weight of 758.83 g/mol. Its IUPAC name is 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 156508038
• Molecular Formula: C38H39FN6O8S
• Molecular Weight: 758.83 g/mol
• Exact Mass: 758.25
• IUPAC Name: 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(CNCC(C)(C)CCOc4ccc5cc(O)c(N6CC(=O)NS6(=O)=O)c(F)c5c4)cc3)cc21
• InChI: InChI=1S/C38H39FN6O8S/c1-38(2,14-15-53-26-10-8-25-17-31(46)35(34(39)27(25)18-26)44-20-33(48)42-54(44,51)52)21-40-19-22-4-6-23(7-5-22)24-9-11-28-30(16-24)43(3)37(50)45(28)29-12-13-32(47)41-36(29)49/h4-11,16-18,29,40,46H,12-15,19-21H2,1-3H3,(H,42,48)(H,41,47,49)
• InChIKey: DRHGJDKKRGXPHH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 181.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.83
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156508038) is 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(CNCC(C)(C)CCOc4ccc5cc(O)c(N6CC(=O)NS6(=O)=O)c(F)c5c4)cc3)cc21.

What is the InChIKey of 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is DRHGJDKKRGXPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O8S/c1-38(2,14-15-53-26-10-8-25-17-31(46)35(34(39)27(25)18-26)44-20-33(48)42-54(44,51)52)21-40-19-22-4-6-23(7-5-22)24-9-11-28-30(16-24)43(3)37(50)45(28)29-12-13-32(47)41-36(29)49/h4-11,16-18,29,40,46H,12-15,19-21H2,1-3H3,(H,42,48)(H,41,47,49).

What are the key properties of 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 758.83 g/mol, XLogP of 3.75, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[[4-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutyl]amino]methyl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156508038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).