3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H36BrFN4O6S — CID 135278415

About 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 135278415) has the molecular formula C40H36BrFN4O6S and a molecular weight of 799.72 g/mol. Its IUPAC name is 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 135278415
• Molecular Formula: C40H36BrFN4O6S
• Molecular Weight: 799.72 g/mol
• Exact Mass: 798.15
• IUPAC Name: 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCOc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)cc(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C40H36BrFN4O6S/c41-26-4-2-24(3-5-26)38-37(31-11-6-28(47)22-34(31)53-38)52-30-9-7-29(8-10-30)51-19-1-14-44-15-17-45(18-16-44)27-20-25-23-46(40(50)36(25)32(42)21-27)33-12-13-35(48)43-39(33)49/h2-11,20-22,33,47H,1,12-19,23H2,(H,43,48,49)
• InChIKey: IMJVHKDKSULFNF-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.72
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 135278415) is 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCOc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)cc(F)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IMJVHKDKSULFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BrFN4O6S/c41-26-4-2-24(3-5-26)38-37(31-11-6-28(47)22-34(31)53-38)52-30-9-7-29(8-10-30)51-19-1-14-44-15-17-45(18-16-44)27-20-25-23-46(40(50)36(25)32(42)21-27)33-12-13-35(48)43-39(33)49/h2-11,20-22,33,47H,1,12-19,23H2,(H,43,48,49).

What are the key properties of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 799.72 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propyl]piperazin-1-yl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 135278415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).