4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

C24H26N4O3S — CID 98159295

About 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid (PubChem CID 98159295) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
• PubChem CID: 98159295
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
• SMILES: CCCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C24H26N4O3S/c1-2-3-4-5-8-15-32-24-26-22-20(27-28-24)18-9-6-7-10-19(18)25-21(31-22)16-11-13-17(14-12-16)23(29)30/h6-7,9-14,21,25H,2-5,8,15H2,1H3,(H,29,30)/t21-/m0/s1
• InChIKey: GRUFQDVRCBFJQF-NRFANRHFSA-N
• XLogP: 5.80
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
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-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid?

The IUPAC name of 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid (CID 98159295) is 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid.

What is the SMILES notation for 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid?

The canonical SMILES for 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid is CCCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2.

What is the InChIKey of 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid?

The InChIKey is GRUFQDVRCBFJQF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-3-4-5-8-15-32-24-26-22-20(27-28-24)18-9-6-7-10-19(18)25-21(31-22)16-11-13-17(14-12-16)23(29)30/h6-7,9-14,21,25H,2-5,8,15H2,1H3,(H,29,30)/t21-/m0/s1.

What are the key properties of 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid?

4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid has a molecular weight of 450.56 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid is sourced from PubChem (CID 98159295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).