6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C25H22ClFN6O2S — CID 16859983

About 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16859983) has the molecular formula C25H22ClFN6O2S and a molecular weight of 525.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 16859983
• Molecular Formula: C25H22ClFN6O2S
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.12
• IUPAC Name: 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: O=C(CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H22ClFN6O2S/c26-16-1-5-19(6-2-16)33-23-21(14-28-33)24(35)32-20(15-36-25(32)29-23)13-22(34)31-11-9-30(10-12-31)18-7-3-17(27)4-8-18/h1-8,14,20H,9-13,15H2
• InChIKey: ZOYULTAXROKDGO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16859983) is 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=C(CC1CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)n21)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is ZOYULTAXROKDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2S/c26-16-1-5-19(6-2-16)33-23-21(14-28-33)24(35)32-20(15-36-25(32)29-23)13-22(34)31-11-9-30(10-12-31)18-7-3-17(27)4-8-18/h1-8,14,20H,9-13,15H2.

What are the key properties of 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 525.01 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 16859983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).