3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol

C23H16BrClN4O3S — CID 40736671

About 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol

3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol (PubChem CID 40736671) has the molecular formula C23H16BrClN4O3S and a molecular weight of 543.83 g/mol. Its IUPAC name is 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
• PubChem CID: 40736671
• Molecular Formula: C23H16BrClN4O3S
• Molecular Weight: 543.83 g/mol
• Exact Mass: 541.98
• IUPAC Name: 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
• SMILES: Oc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc(Br)c1O
• InChI: InChI=1S/C23H16BrClN4O3S/c24-15-9-13(10-18(30)20(15)31)21-26-17-8-4-2-6-14(17)19-22(32-21)27-23(29-28-19)33-11-12-5-1-3-7-16(12)25/h1-10,21,26,30-31H,11H2/t21-/m0/s1
• InChIKey: OCXCONSKFYBXBT-NRFANRHFSA-N
• XLogP: 6.16
• TPSA: 100.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol?

The IUPAC name of 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol (CID 40736671) is 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol.

What is the SMILES notation for 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol?

The canonical SMILES for 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol is Oc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc(Br)c1O.

What is the InChIKey of 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol?

The InChIKey is OCXCONSKFYBXBT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H16BrClN4O3S/c24-15-9-13(10-18(30)20(15)31)21-26-17-8-4-2-6-14(17)19-22(32-21)27-23(29-28-19)33-11-12-5-1-3-7-16(12)25/h1-10,21,26,30-31H,11H2/t21-/m0/s1.

What are the key properties of 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol?

3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol has a molecular weight of 543.83 g/mol, XLogP of 6.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 40736671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).