8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one

C33H32FN3O4 — CID 149282813

About 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one

8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (PubChem CID 149282813) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
• PubChem CID: 149282813
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
• SMILES: COc1cc(CC(=O)c2ccccn2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C33H32FN3O4/c1-20-9-11-22(34)18-29(20)41-19-25-23(13-14-27-31(25)37(4)32(39)33(2,3)36-27)24-12-10-21(17-30(24)40-5)16-28(38)26-8-6-7-15-35-26/h6-15,17-18,36H,16,19H2,1-5H3
• InChIKey: XTHBSOFFIQOFRS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

The IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (CID 149282813) is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

What is the SMILES notation for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

The canonical SMILES for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is COc1cc(CC(=O)c2ccccn2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

The InChIKey is XTHBSOFFIQOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-20-9-11-22(34)18-29(20)41-19-25-23(13-14-27-31(25)37(4)32(39)33(2,3)36-27)24-12-10-21(17-30(24)40-5)16-28(38)26-8-6-7-15-35-26/h6-15,17-18,36H,16,19H2,1-5H3.

What are the key properties of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?

8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one has a molecular weight of 553.63 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-(2-oxo-2-pyridin-2-ylethyl)phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is sourced from PubChem (CID 149282813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).