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

C32H31FN2O7 — CID 123605595

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

4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid (PubChem CID 123605595) has the molecular formula C32H31FN2O7 and a molecular weight of 574.61 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;formic acid.

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;formic acid
• PubChem CID: 123605595
• Molecular Formula: C32H31FN2O7
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.21
• IUPAC Name: 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccc(F)cc6)C5)cc4)cccc3C2=O)C(=O)C1.O=CO
• InChI: InChI=1S/C31H29FN2O5.CH2O2/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;2-1-3/h1-9,11-12,25,28H,10,13-19H2;1H,(H,2,3)
• InChIKey: OFFWJEFRNANCRL-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;formic acid?

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;formic acid (CID 123605595) is 4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid.

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;formic acid?

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;formic acid is O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccc(F)cc6)C5)cc4)cccc3C2=O)C(=O)C1.O=CO.

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;formic acid?

The InChIKey is OFFWJEFRNANCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O5.CH2O2/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;2-1-3/h1-9,11-12,25,28H,10,13-19H2;1H,(H,2,3).

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;formic acid?

4-[7-[[4-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid has a molecular weight of 574.61 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 123605595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).