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

C23H24N4O3S — CID 6405894

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

4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid (PubChem CID 6405894) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
• PubChem CID: 6405894
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
• SMILES: CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C23H24N4O3S/c1-2-3-4-7-14-31-23-25-21-19(26-27-23)17-8-5-6-9-18(17)24-20(30-21)15-10-12-16(13-11-15)22(28)29/h5-6,8-13,20,24H,2-4,7,14H2,1H3,(H,28,29)/t20-/m1/s1
• InChIKey: ZYFZHCMGTFQTOE-HXUWFJFHSA-N
• XLogP: 5.41
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	5.41
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-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid?

The IUPAC name of 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid (CID 6405894) is 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid.

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

The canonical SMILES for 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid is CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2.

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

The InChIKey is ZYFZHCMGTFQTOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-3-4-7-14-31-23-25-21-19(26-27-23)17-8-5-6-9-18(17)24-20(30-21)15-10-12-16(13-11-15)22(28)29/h5-6,8-13,20,24H,2-4,7,14H2,1H3,(H,28,29)/t20-/m1/s1.

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

4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid has a molecular weight of 436.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid is sourced from PubChem (CID 6405894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).