4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol

C19H16BrN5O5S — CID 26366186

About 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol

4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol (PubChem CID 26366186) has the molecular formula C19H16BrN5O5S and a molecular weight of 506.34 g/mol. Its IUPAC name is 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol.

Molecular Properties

• Compound Name: 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol
• PubChem CID: 26366186
• Molecular Formula: C19H16BrN5O5S
• Molecular Weight: 506.34 g/mol
• Exact Mass: 505.01
• IUPAC Name: 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol
• SMILES: CCOc1c(O)ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H16BrN5O5S/c1-3-29-16-13(26)7-5-10(15(16)25(27)28)17-21-12-6-4-9(20)8-11(12)14-18(30-17)22-19(31-2)24-23-14/h4-8,17,21,26H,3H2,1-2H3/t17-/m1/s1
• InChIKey: KNIMJNPQDOQJIV-QGZVFWFLSA-N
• XLogP: 4.54
• TPSA: 132.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol?

The IUPAC name of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol (CID 26366186) is 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol.

What is the SMILES notation for 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol?

The canonical SMILES for 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol is CCOc1c(O)ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1[N+](=O)[O-].

What is the InChIKey of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol?

The InChIKey is KNIMJNPQDOQJIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16BrN5O5S/c1-3-29-16-13(26)7-5-10(15(16)25(27)28)17-21-12-6-4-9(20)8-11(12)14-18(30-17)22-19(31-2)24-23-14/h4-8,17,21,26H,3H2,1-2H3/t17-/m1/s1.

What are the key properties of 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol?

4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol has a molecular weight of 506.34 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-3-nitrophenol is sourced from PubChem (CID 26366186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).