7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one

C22H20FN3O3 — CID 67179548

IUPAC7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one
SMILESCc1nccc2c(OCC(=O)N3c4ccc(F)cc4NC(=O)C3(C)C)cccc12
InChIInChI=1S/C22H20FN3O3/c1-13-15-5-4-6-19(16(15)9-10-24-13)29-12-20(27)26-18-8-7-14(23)11-17(18)25-21(28)22(26,2)3/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyABTNOMBMKXYXQJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.83
Rot. Bonds3

About 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one

7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one (PubChem CID 67179548) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one
PubChem CID67179548
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one
SMILESCc1nccc2c(OCC(=O)N3c4ccc(F)cc4NC(=O)C3(C)C)cccc12
InChIInChI=1S/C22H20FN3O3/c1-13-15-5-4-6-19(16(15)9-10-24-13)29-12-20(27)26-18-8-7-14(23)11-17(18)25-21(28)22(26,2)3/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyABTNOMBMKXYXQJ-UHFFFAOYSA-N
XLogP3.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one (CID 67179548) is 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one is Cc1nccc2c(OCC(=O)N3c4ccc(F)cc4NC(=O)C3(C)C)cccc12.
What is the InChIKey of 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one?
The InChIKey is ABTNOMBMKXYXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-13-15-5-4-6-19(16(15)9-10-24-13)29-12-20(27)26-18-8-7-14(23)11-17(18)25-21(28)22(26,2)3/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one?
7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one has a molecular weight of 393.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3-dimethyl-4-[2-(1-methylisoquinolin-5-yl)oxyacetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 67179548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).