3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H35FN4O3 — CID 171828947

About 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171828947) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171828947
• Molecular Formula: C33H35FN4O3
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.27
• IUPAC Name: 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CCN1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H35FN4O3/c1-33(2)21-36(17-18-38(33)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23)19-24-13-14-25-26(29(24)34)20-37(32(25)41)27-15-16-28(39)35-31(27)40/h3-14,27,30H,15-21H2,1-2H3,(H,35,39,40)
• InChIKey: JOGDLXAEJHNACO-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-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171828947) is 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CCN1C(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

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

What are the key properties of 3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(4-benzhydryl-3,3-dimethylpiperazin-1-yl)methyl]-7-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-3,3-dimethylpiperazin-1-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171828947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).