(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate

C19H15FN2O5 — CID 2043702

IUPAC(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate
SMILESCOc1ccc2nc(COC(=O)c3ccccc3F)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H15FN2O5/c1-11(23)18-16(10-27-19(24)13-5-3-4-6-14(13)20)21-15-8-7-12(26-2)9-17(15)22(18)25/h3-9H,10H2,1-2H3
InChIKeyGRQGHBURHQJATL-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.58
Rot. Bonds5

About (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate (PubChem CID 2043702) has the molecular formula C19H15FN2O5 and a molecular weight of 370.34 g/mol. Its IUPAC name is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate.

Molecular Properties

Compound Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate
PubChem CID2043702
Molecular FormulaC19H15FN2O5
Molecular Weight370.34 g/mol
Exact Mass370.10
IUPAC Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate
SMILESCOc1ccc2nc(COC(=O)c3ccccc3F)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C19H15FN2O5/c1-11(23)18-16(10-27-19(24)13-5-3-4-6-14(13)20)21-15-8-7-12(26-2)9-17(15)22(18)25/h3-9H,10H2,1-2H3
InChIKeyGRQGHBURHQJATL-UHFFFAOYSA-N
XLogP2.58
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate?
The IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate (CID 2043702) is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate.
What is the SMILES notation for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate?
The canonical SMILES for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate is COc1ccc2nc(COC(=O)c3ccccc3F)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate?
The InChIKey is GRQGHBURHQJATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5/c1-11(23)18-16(10-27-19(24)13-5-3-4-6-14(13)20)21-15-8-7-12(26-2)9-17(15)22(18)25/h3-9H,10H2,1-2H3.
What are the key properties of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate?
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate has a molecular weight of 370.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-fluorobenzoate is sourced from PubChem (CID 2043702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).