1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone

C25H19FNO2+ — CID 139739977

IUPAC1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccc2ccccc2c1CC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C25H19FNO2/c26-22-13-7-6-12-21(22)24(28)16-23-20-11-5-4-8-18(20)14-15-27(23)17-25(29)19-9-2-1-3-10-19/h1-15H,16-17H2/q+1
InChIKeyPJBZMFGCXVJGOE-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.57
Rot. Bonds6

About 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone

1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone (PubChem CID 139739977) has the molecular formula C25H19FNO2+ and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
PubChem CID139739977
Molecular FormulaC25H19FNO2+
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccc2ccccc2c1CC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C25H19FNO2/c26-22-13-7-6-12-21(22)24(28)16-23-20-11-5-4-8-18(20)14-15-27(23)17-25(29)19-9-2-1-3-10-19/h1-15H,16-17H2/q+1
InChIKeyPJBZMFGCXVJGOE-UHFFFAOYSA-N
XLogP4.57
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone (CID 139739977) is 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone is O=C(C[n+]1ccc2ccccc2c1CC(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
The InChIKey is PJBZMFGCXVJGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FNO2/c26-22-13-7-6-12-21(22)24(28)16-23-20-11-5-4-8-18(20)14-15-27(23)17-25(29)19-9-2-1-3-10-19/h1-15H,16-17H2/q+1.
What are the key properties of 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone has a molecular weight of 384.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone is sourced from PubChem (CID 139739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).