3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H34BrFN6O3 — CID 169310633

About 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310633) has the molecular formula C29H34BrFN6O3 and a molecular weight of 613.53 g/mol. Its IUPAC name is 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310633
• Molecular Formula: C29H34BrFN6O3
• Molecular Weight: 613.53 g/mol
• Exact Mass: 612.19
• IUPAC Name: 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1CCN(c2ccc(CN3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2Br)CC1
• InChI: InChI=1S/C29H34BrFN6O3/c1-33-6-10-35(11-7-33)24-3-2-19(14-23(24)30)17-34-8-12-36(13-9-34)26-16-20(31)15-21-22(26)18-37(29(21)40)25-4-5-27(38)32-28(25)39/h2-3,14-16,25H,4-13,17-18H2,1H3,(H,32,38,39)
• InChIKey: DREBDSSPIHVRPJ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 79.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310633) is 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(c2ccc(CN3CCN(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2Br)CC1.

What is the InChIKey of 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DREBDSSPIHVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrFN6O3/c1-33-6-10-35(11-7-33)24-3-2-19(14-23(24)30)17-34-8-12-36(13-9-34)26-16-20(31)15-21-22(26)18-37(29(21)40)25-4-5-27(38)32-28(25)39/h2-3,14-16,25H,4-13,17-18H2,1H3,(H,32,38,39).

What are the key properties of 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 613.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).