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

C34H35FN2O4 — CID 58389143

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

4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389143) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-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]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58389143
• Molecular Formula: C34H35FN2O4
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.26
• IUPAC Name: 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C34H35FN2O4/c35-27-10-8-23(9-11-27)18-24-14-16-36(17-15-24)20-25-4-6-26(7-5-25)22-41-33-3-1-2-29-30(33)21-37(34(29)40)31-13-12-28(38)19-32(31)39/h1-11,24,31H,12-22H2
• InChIKey: XVMOAEIHPCZCLA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]piperidin-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]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389143) is 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-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]piperidin-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]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)C1.

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

The InChIKey is XVMOAEIHPCZCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O4/c35-27-10-8-23(9-11-27)18-24-14-16-36(17-15-24)20-25-4-6-26(7-5-25)22-41-33-3-1-2-29-30(33)21-37(34(29)40)31-13-12-28(38)19-32(31)39/h1-11,24,31H,12-22H2.

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

4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 554.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).