(6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H23BrN4O2S — CID 6406579

About (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406579) has the molecular formula C21H23BrN4O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6406579
• Molecular Formula: C21H23BrN4O2S
• Molecular Weight: 475.41 g/mol
• Exact Mass: 474.07
• IUPAC Name: (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C21H23BrN4O2S/c1-3-4-5-6-11-29-21-24-20-18(25-26-21)15-12-14(22)8-9-16(15)23-19(28-20)17-10-7-13(2)27-17/h7-10,12,19,23H,3-6,11H2,1-2H3/t19-/m1/s1
• InChIKey: AAXPFBXOOMRBCO-LJQANCHMSA-N
• XLogP: 6.38
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.41
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
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 (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406579) is (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(C)o1)Nc1ccc(Br)cc1-2.

What is the InChIKey of (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is AAXPFBXOOMRBCO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23BrN4O2S/c1-3-4-5-6-11-29-21-24-20-18(25-26-21)15-12-14(22)8-9-16(15)23-19(28-20)17-10-7-13(2)27-17/h7-10,12,19,23H,3-6,11H2,1-2H3/t19-/m1/s1.

What are the key properties of (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 475.41 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).