1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C25H28FN3O4S — CID 123249975

About 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123249975) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 123249975
• Molecular Formula: C25H28FN3O4S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.18
• IUPAC Name: 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(N4CCCS4(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)CC1C
• InChI: InChI=1S/C25H28FN3O4S/c1-16-15-27(25(31)18-5-3-6-18)24-14-20(8-10-23(24)29(16)17(2)30)19-7-9-22(21(26)13-19)28-11-4-12-34(28,32)33/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3
• InChIKey: RHHJUYABUNXACT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123249975) is 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(N4CCCS4(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)CC1C.

What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is RHHJUYABUNXACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-16-15-27(25(31)18-5-3-6-18)24-14-20(8-10-23(24)29(16)17(2)30)19-7-9-22(21(26)13-19)28-11-4-12-34(28,32)33/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3.

What are the key properties of 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 485.58 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123249975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).