3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H35FN4O3 — CID 171829262

About 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829262) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829262
• Molecular Formula: C33H35FN4O3
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.27
• IUPAC Name: 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1Cc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C33H35FN4O3/c1-21-17-36(31(23-9-5-3-6-10-23)24-11-7-4-8-12-24)18-22(2)37(21)20-26-15-25-19-38(33(41)27(25)16-28(26)34)29-13-14-30(39)35-32(29)40/h3-12,15-16,21-22,29,31H,13-14,17-20H2,1-2H3,(H,35,39,40)
• InChIKey: RPNIDXGYIMONNE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829262) is 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1Cc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RPNIDXGYIMONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-21-17-36(31(23-9-5-3-6-10-23)24-11-7-4-8-12-24)18-22(2)37(21)20-26-15-25-19-38(33(41)27(25)16-28(26)34)29-13-14-30(39)35-32(29)40/h3-12,15-16,21-22,29,31H,13-14,17-20H2,1-2H3,(H,35,39,40).

What are the key properties of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).