7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one

C21H18FN3O4 — CID 67180812

IUPAC7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2cc(F)ccc2N1C(=O)COc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C21H18FN3O4/c1-21(2)20(28)24-15-10-12(22)6-7-16(15)25(21)18(26)11-29-17-5-3-4-14-13(17)8-9-23-19(14)27/h3-10H,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyOWHTXSBBABUCBF-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.81
Rot. Bonds3

About 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one

7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one (PubChem CID 67180812) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one
PubChem CID67180812
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2cc(F)ccc2N1C(=O)COc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C21H18FN3O4/c1-21(2)20(28)24-15-10-12(22)6-7-16(15)25(21)18(26)11-29-17-5-3-4-14-13(17)8-9-23-19(14)27/h3-10H,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyOWHTXSBBABUCBF-UHFFFAOYSA-N
XLogP2.81
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one (CID 67180812) is 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2cc(F)ccc2N1C(=O)COc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one?
The InChIKey is OWHTXSBBABUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-21(2)20(28)24-15-10-12(22)6-7-16(15)25(21)18(26)11-29-17-5-3-4-14-13(17)8-9-23-19(14)27/h3-10H,11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one?
7-fluoro-3,3-dimethyl-4-[2-[(1-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one has a molecular weight of 395.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 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-oxo-2H-isoquinolin-5-yl)oxy]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 67180812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).