2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

C30H35FN6O4 — CID 171724536

About 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 171724536) has the molecular formula C30H35FN6O4 and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• PubChem CID: 171724536
• Molecular Formula: C30H35FN6O4
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• SMILES: NC(=O)c1cccc(F)c1N1CCC(CN2CCN(c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C30H35FN6O4/c31-24-3-1-2-23(28(32)39)27(24)36-10-8-19(9-11-36)17-34-12-14-35(15-13-34)21-4-5-22-20(16-21)18-37(30(22)41)25-6-7-26(38)33-29(25)40/h1-5,16,19,25H,6-15,17-18H2,(H2,32,39)(H,33,38,40)/t25-/m1/s1
• InChIKey: HPSUTKLMKOPXEO-RUZDIDTESA-N
• XLogP: 1.72
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The IUPAC name of 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (CID 171724536) is 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The canonical SMILES for 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is NC(=O)c1cccc(F)c1N1CCC(CN2CCN(c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The InChIKey is HPSUTKLMKOPXEO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35FN6O4/c31-24-3-1-2-23(28(32)39)27(24)36-10-8-19(9-11-36)17-34-12-14-35(15-13-34)21-4-5-22-20(16-21)18-37(30(22)41)25-6-7-26(38)33-29(25)40/h1-5,16,19,25H,6-15,17-18H2,(H2,32,39)(H,33,38,40)/t25-/m1/s1.

What are the key properties of 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 562.65 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 171724536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).