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

C31H34N4O2S — CID 26366199

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

4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol (PubChem CID 26366199) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 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]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol
• PubChem CID: 26366199
• Molecular Formula: C31H34N4O2S
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.24
• IUPAC Name: 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol
• SMILES: CC(C)(C)c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C31H34N4O2S/c1-30(2,3)22-16-20(17-23(26(22)36)31(4,5)6)27-32-24-15-11-10-14-21(24)25-28(37-27)33-29(35-34-25)38-18-19-12-8-7-9-13-19/h7-17,27,32,36H,18H2,1-6H3/t27-/m1/s1
• InChIKey: GNDONCZSFOCPSL-HHHXNRCGSA-N
• XLogP: 7.63
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2,6-ditert-butylphenol?

The IUPAC name of 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol (CID 26366199) is 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol.

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]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol is CC(C)(C)c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc(C(C)(C)C)c1O.

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

The InChIKey is GNDONCZSFOCPSL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-30(2,3)22-16-20(17-23(26(22)36)31(4,5)6)27-32-24-15-11-10-14-21(24)25-28(37-27)33-29(35-34-25)38-18-19-12-8-7-9-13-19/h7-17,27,32,36H,18H2,1-6H3/t27-/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]-2,6-ditert-butylphenol?

4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol has a molecular weight of 526.71 g/mol, XLogP of 7.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,6-ditert-butylphenol is sourced from PubChem (CID 26366199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).