N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide

C17H14BrClFN2O+ — CID 126958312

IUPACN-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide
SMILESBr.O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN2O.BrH/c18-15-9-14(5-6-16(15)19)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21;/h1-10H,11H2;1H/p+1
InChIKeyMEBXKHIVRKPOSQ-UHFFFAOYSA-O
MW396.67 g/mol
LogP4.14
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide

N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide (PubChem CID 126958312) has the molecular formula C17H14BrClFN2O+ and a molecular weight of 396.67 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide
PubChem CID126958312
Molecular FormulaC17H14BrClFN2O+
Molecular Weight396.67 g/mol
Exact Mass395.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide
SMILESBr.O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN2O.BrH/c18-15-9-14(5-6-16(15)19)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21;/h1-10H,11H2;1H/p+1
InChIKeyMEBXKHIVRKPOSQ-UHFFFAOYSA-O
XLogP4.14
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.14
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-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8829211
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
CID 8865374
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828624
2-(3-hydroxypyridin-1-ium-1-yl)-N-naphthalen-2-ylacetamide
CID 8751051
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
4-(2-aminophenoxy)-N-(3-chloro-4-fluorophenyl)butanamide
CID 84553692
N-(4-chlorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751307
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 9099614
2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4130643

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide (CID 126958312) is N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide is Br.O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide?
The InChIKey is MEBXKHIVRKPOSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12ClFN2O.BrH/c18-15-9-14(5-6-16(15)19)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21;/h1-10H,11H2;1H/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide?
N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide has a molecular weight of 396.67 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide is sourced from PubChem (CID 126958312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).