4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C33H34FN3O4 — CID 58389044

About 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389044) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58389044
• Molecular Formula: C33H34FN3O4
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.25
• IUPAC Name: 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C33H34FN3O4/c34-26-10-8-24(9-11-26)20-36-16-14-35(15-17-36)19-23-4-6-25(7-5-23)22-41-32-3-1-2-28-29(32)21-37(33(28)40)30-13-12-27(38)18-31(30)39/h1-11,30H,12-22H2
• InChIKey: AYKYZRATZBVLTE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389044) is 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is AYKYZRATZBVLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O4/c34-26-10-8-24(9-11-26)20-36-16-14-35(15-17-36)19-23-4-6-25(7-5-23)22-41-32-3-1-2-28-29(32)21-37(33(28)40)30-13-12-27(38)18-31(30)39/h1-11,30H,12-22H2.

What are the key properties of 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 555.65 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).