8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C30H30FN7O6 — CID 17072628

About 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 17072628) has the molecular formula C30H30FN7O6 and a molecular weight of 603.61 g/mol. Its IUPAC name is 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 17072628
• Molecular Formula: C30H30FN7O6
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.22
• IUPAC Name: 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCN(C4CC(=O)N(c5ccc6c(c5)OCCO6)C4=O)CC3)n2Cc2ccccc2F)n(C)c1=O
• InChI: InChI=1S/C30H30FN7O6/c1-33-26-25(28(41)34(2)30(33)42)37(17-18-5-3-4-6-20(18)31)29(32-26)36-11-9-35(10-12-36)21-16-24(39)38(27(21)40)19-7-8-22-23(15-19)44-14-13-43-22/h3-8,15,21H,9-14,16-17H2,1-2H3
• InChIKey: LEAZLFTUILNDAQ-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 124.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 17072628) is 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(C4CC(=O)N(c5ccc6c(c5)OCCO6)C4=O)CC3)n2Cc2ccccc2F)n(C)c1=O.

What is the InChIKey of 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is LEAZLFTUILNDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O6/c1-33-26-25(28(41)34(2)30(33)42)37(17-18-5-3-4-6-20(18)31)29(32-26)36-11-9-35(10-12-36)21-16-24(39)38(27(21)40)19-7-8-22-23(15-19)44-14-13-43-22/h3-8,15,21H,9-14,16-17H2,1-2H3.

What are the key properties of 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 603.61 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 17072628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).