4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol

C25H22N4O3S — CID 41140936

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

4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol (PubChem CID 41140936) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol.

Molecular Properties

• Compound Name: 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol
• PubChem CID: 41140936
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol
• SMILES: CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O
• InChI: InChI=1S/C25H22N4O3S/c1-2-31-21-14-17(12-13-20(21)30)23-26-19-11-7-6-10-18(19)22-24(32-23)27-25(29-28-22)33-15-16-8-4-3-5-9-16/h3-14,23,26,30H,2,15H2,1H3/t23-/m1/s1
• InChIKey: ZLWVGRPZMBUSMR-HSZRJFAPSA-N
• XLogP: 5.44
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol?

The IUPAC name of 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol (CID 41140936) is 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol.

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

The canonical SMILES for 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol is CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1O.

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

The InChIKey is ZLWVGRPZMBUSMR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-2-31-21-14-17(12-13-20(21)30)23-26-19-11-7-6-10-18(19)22-24(32-23)27-25(29-28-22)33-15-16-8-4-3-5-9-16/h3-14,23,26,30H,2,15H2,1H3/t23-/m1/s1.

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

4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol has a molecular weight of 458.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol is sourced from PubChem (CID 41140936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).