(2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone

C25H30FN2O2+ — CID 155742009

About (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone

(2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone (PubChem CID 155742009) has the molecular formula C25H30FN2O2+ and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone
• PubChem CID: 155742009
• Molecular Formula: C25H30FN2O2+
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.23
• IUPAC Name: (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone
• SMILES: C[N+]1(C(=O)[C@H](O)[C@@H]2CN3CCC2CC3)CCc2ccccc2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H30FN2O2/c1-28(25(30)24(29)22-16-27-13-10-18(22)11-14-27)15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(26)9-7-19/h2-9,18,22-24,29H,10-16H2,1H3/q+1/t22-,23+,24-,28?/m1/s1
• InChIKey: LITZTTRJCHCCSQ-UHYSMRQQSA-N
• XLogP: 3.15
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone?

The IUPAC name of (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone (CID 155742009) is (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone.

What is the SMILES notation for (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone?

The canonical SMILES for (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone is C[N+]1(C(=O)[C@H](O)[C@@H]2CN3CCC2CC3)CCc2ccccc2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone?

The InChIKey is LITZTTRJCHCCSQ-UHYSMRQQSA-N. The full InChI is InChI=1S/C25H30FN2O2/c1-28(25(30)24(29)22-16-27-13-10-18(22)11-14-27)15-12-17-4-2-3-5-21(17)23(28)19-6-8-20(26)9-7-19/h2-9,18,22-24,29H,10-16H2,1H3/q+1/t22-,23+,24-,28?/m1/s1.

What are the key properties of (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone?

(2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone has a molecular weight of 409.53 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 155742009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).