(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride

C29H26ClFN2O4 — CID 67551482

About (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride (PubChem CID 67551482) has the molecular formula C29H26ClFN2O4 and a molecular weight of 520.99 g/mol. Its IUPAC name is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride.

Molecular Properties

• Compound Name: (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride
• PubChem CID: 67551482
• Molecular Formula: C29H26ClFN2O4
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.16
• IUPAC Name: (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride
• SMILES: Cl.O=C(OCC1C2CCC1N(Cc1ccccc1)C2)c1cc(F)ccc1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H25FN2O4.ClH/c30-20-11-13-26(32-27(33)21-8-4-5-9-22(21)28(32)34)23(14-20)29(35)36-17-24-19-10-12-25(24)31(16-19)15-18-6-2-1-3-7-18;/h1-9,11,13-14,19,24-25H,10,12,15-17H2;1H
• InChIKey: BXGGCDGUSZVMOT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride?

The IUPAC name of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride (CID 67551482) is (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride.

What is the SMILES notation for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride?

The canonical SMILES for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride is Cl.O=C(OCC1C2CCC1N(Cc1ccccc1)C2)c1cc(F)ccc1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride?

The InChIKey is BXGGCDGUSZVMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4.ClH/c30-20-11-13-26(32-27(33)21-8-4-5-9-22(21)28(32)34)23(14-20)29(35)36-17-24-19-10-12-25(24)31(16-19)15-18-6-2-1-3-7-18;/h1-9,11,13-14,19,24-25H,10,12,15-17H2;1H.

What are the key properties of (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride?

(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride has a molecular weight of 520.99 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 67551482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).