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

C33H33FN6O2S — CID 42738800

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

1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (PubChem CID 42738800) has the molecular formula C33H33FN6O2S and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42738800
• Molecular Formula: C33H33FN6O2S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.24
• IUPAC Name: 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)nc21
• InChI: InChI=1S/C33H33FN6O2S/c1-22-8-3-4-9-25(22)21-40-28-11-6-5-10-27(28)30-31(40)35-33(37-36-30)43-19-7-12-29(41)38-17-18-39(23(2)20-38)32(42)24-13-15-26(34)16-14-24/h3-6,8-11,13-16,23H,7,12,17-21H2,1-2H3
• InChIKey: OFQDIOZUQLNOGK-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 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (CID 42738800) is 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one is Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccc(F)cc4)C(C)C3)nc21.

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

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

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

1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]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 1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42738800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).