4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one

C19H16N3O2+ — CID 8828794

IUPAC4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C[n+]2ccc3ccccc3c2)c2ccccc2N1
InChIInChI=1S/C19H15N3O2/c23-18-12-22(17-8-4-3-7-16(17)20-18)19(24)13-21-10-9-14-5-1-2-6-15(14)11-21/h1-11H,12-13H2/p+1
InChIKeyKKVSWBAONCZKHX-UHFFFAOYSA-O
MW318.36 g/mol
LogP2.11
Rot. Bonds2

About 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one

4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 8828794) has the molecular formula C19H16N3O2+ and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
PubChem CID8828794
Molecular FormulaC19H16N3O2+
Molecular Weight318.36 g/mol
Exact Mass318.12
IUPAC Name4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C[n+]2ccc3ccccc3c2)c2ccccc2N1
InChIInChI=1S/C19H15N3O2/c23-18-12-22(17-8-4-3-7-16(17)20-18)19(24)13-21-10-9-14-5-1-2-6-15(14)11-21/h1-11H,12-13H2/p+1
InChIKeyKKVSWBAONCZKHX-UHFFFAOYSA-O
XLogP2.11
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-naphthalen-2-ylacetyl)-1,3-dihydroquinoxalin-2-one
CID 16864035
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-[2-(3-ethenylbenzimidazol-1-ium-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 8855137
4-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 107021927
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
1-adamantyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 7666372
(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952020
2-hydroxyethyl 3-oxo-2,4-dihydroquinoxaline-1-carboxylate
CID 79345427
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
4-[2-(thian-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 80708962

Frequently Asked Questions

What is the IUPAC name of 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one (CID 8828794) is 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)C[n+]2ccc3ccccc3c2)c2ccccc2N1.
What is the InChIKey of 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is KKVSWBAONCZKHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N3O2/c23-18-12-22(17-8-4-3-7-16(17)20-18)19(24)13-21-10-9-14-5-1-2-6-15(14)11-21/h1-11H,12-13H2/p+1.
What are the key properties of 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one?
4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 318.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isoquinolin-2-ium-2-ylacetyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8828794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).