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

C31H29FN2O5 — CID 58388880

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

4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388880) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58388880
• Molecular Formula: C31H29FN2O5
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.21
• IUPAC Name: 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccc(F)cc6)C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C31H29FN2O5/c32-22-8-11-24(12-9-22)39-25-16-33(17-25)15-20-4-6-21(7-5-20)19-38-30-3-1-2-26-27(30)18-34(31(26)37)28-13-10-23(35)14-29(28)36/h1-9,11-12,25,28H,10,13-19H2
• InChIKey: FNTXUVUZJKQPIH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.31
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-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388880) is 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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

The canonical SMILES for 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccc(F)cc6)C5)cc4)cccc3C2=O)C(=O)C1.

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

The InChIKey is FNTXUVUZJKQPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O5/c32-22-8-11-24(12-9-22)39-25-16-33(17-25)15-20-4-6-21(7-5-20)19-38-30-3-1-2-26-27(30)18-34(31(26)37)28-13-10-23(35)14-29(28)36/h1-9,11-12,25,28H,10,13-19H2.

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

4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 528.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).