4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one

C23H24FN3O4S — CID 123613409

About 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one

4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 123613409) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 123613409
• Molecular Formula: C23H24FN3O4S
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.15
• IUPAC Name: 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• SMILES: C=C1C(C(C)=O)=C2SC(C)N2c2cc(N3CCN(Cc4oc(=O)oc4C)CC3)c(F)cc21
• InChI: InChI=1S/C23H24FN3O4S/c1-12-16-9-17(24)19(10-18(16)27-15(4)32-22(27)21(12)13(2)28)26-7-5-25(6-8-26)11-20-14(3)30-23(29)31-20/h9-10,15H,1,5-8,11H2,2-4H3
• InChIKey: GAJMSZNIYOGXJA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 70.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The IUPAC name of 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 123613409) is 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

What is the SMILES notation for 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The canonical SMILES for 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is C=C1C(C(C)=O)=C2SC(C)N2c2cc(N3CCN(Cc4oc(=O)oc4C)CC3)c(F)cc21.

What is the InChIKey of 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The InChIKey is GAJMSZNIYOGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-12-16-9-17(24)19(10-18(16)27-15(4)32-22(27)21(12)13(2)28)26-7-5-25(6-8-26)11-20-14(3)30-23(29)31-20/h9-10,15H,1,5-8,11H2,2-4H3.

What are the key properties of 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?

4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 457.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 123613409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).