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

C34H35FN6O2S — CID 42738122

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

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 42738122) has the molecular formula C34H35FN6O2S and a molecular weight of 610.76 g/mol. Its IUPAC name is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 42738122
• Molecular Formula: C34H35FN6O2S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.25
• IUPAC Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc2c(c1)c1nnc(SCCCCC(=O)N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)nc1n2Cc1ccccc1
• InChI: InChI=1S/C34H35FN6O2S/c1-23-11-16-29-28(20-23)31-32(41(29)22-25-8-4-3-5-9-25)36-34(38-37-31)44-19-7-6-10-30(42)39-17-18-40(24(2)21-39)33(43)26-12-14-27(35)15-13-26/h3-5,8-9,11-16,20,24H,6-7,10,17-19,21-22H2,1-2H3
• InChIKey: DHYZYXRTPCIAMP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	6.11
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 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one (CID 42738122) is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is Cc1ccc2c(c1)c1nnc(SCCCCC(=O)N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)nc1n2Cc1ccccc1.

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

The InChIKey is DHYZYXRTPCIAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2S/c1-23-11-16-29-28(20-23)31-32(41(29)22-25-8-4-3-5-9-25)36-34(38-37-31)44-19-7-6-10-30(42)39-17-18-40(24(2)21-39)33(43)26-12-14-27(35)15-13-26/h3-5,8-9,11-16,20,24H,6-7,10,17-19,21-22H2,1-2H3.

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

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 610.76 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 42738122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).