N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride

C17H14ClFN2O — CID 45047019

IUPACN-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1F.[Cl-]
InChIInChI=1S/C17H13FN2O.ClH/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20;/h1-11H,12H2;1H
InChIKeyHYTHPTKALCMFEK-UHFFFAOYSA-N
MW316.76 g/mol
LogP-0.09
Rot. Bonds3

About N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride

N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride (PubChem CID 45047019) has the molecular formula C17H14ClFN2O and a molecular weight of 316.76 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride
PubChem CID45047019
Molecular FormulaC17H14ClFN2O
Molecular Weight316.76 g/mol
Exact Mass316.08
IUPAC NameN-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1F.[Cl-]
InChIInChI=1S/C17H13FN2O.ClH/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20;/h1-11H,12H2;1H
InChIKeyHYTHPTKALCMFEK-UHFFFAOYSA-N
XLogP-0.09
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958727
2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
CID 126958746
2-(3-acetylpyridin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8831431
2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
CID 8829232
N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide
CID 126958312
N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828624
N-(2-fluorophenyl)-2-iodoacetamide
CID 12611676
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8828731
N'-(2-fluorophenyl)propanediamide
CID 70002209
ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
CID 8829333

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride?
The IUPAC name of N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride (CID 45047019) is N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride.
What is the SMILES notation for N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride?
The canonical SMILES for N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride is O=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1F.[Cl-].
What is the InChIKey of N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride?
The InChIKey is HYTHPTKALCMFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O.ClH/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20;/h1-11H,12H2;1H.
What are the key properties of N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride?
N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride has a molecular weight of 316.76 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride is sourced from PubChem (CID 45047019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).