4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one

C33H33FN6O2S — CID 42738182

About 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 42738182) has the molecular formula C33H33FN6O2S and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 42738182
• Molecular Formula: C33H33FN6O2S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.24
• IUPAC Name: 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)c4ccccc4F)C(C)C3)nc1n2Cc1ccccc1
• InChI: InChI=1S/C33H33FN6O2S/c1-22-14-15-28-26(19-22)30-31(40(28)21-24-9-4-3-5-10-24)35-33(37-36-30)43-18-8-13-29(41)38-16-17-39(23(2)20-38)32(42)25-11-6-7-12-27(25)34/h3-7,9-12,14-15,19,23H,8,13,16-18,20-21H2,1-2H3
• InChIKey: KUYFLKWWMAEREA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (CID 42738182) is 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is Cc1ccc2c(c1)c1nnc(SCCCC(=O)N3CCN(C(=O)c4ccccc4F)C(C)C3)nc1n2Cc1ccccc1.

What is the InChIKey of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The InChIKey is KUYFLKWWMAEREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O2S/c1-22-14-15-28-26(19-22)30-31(40(28)21-24-9-4-3-5-10-24)35-33(37-36-30)43-18-8-13-29(41)38-16-17-39(23(2)20-38)32(42)25-11-6-7-12-27(25)34/h3-7,9-12,14-15,19,23H,8,13,16-18,20-21H2,1-2H3.

What are the key properties of 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 596.73 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 42738182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).