(6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H16Br2N4O2S — CID 6408360

About (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408360) has the molecular formula C18H16Br2N4O2S and a molecular weight of 512.23 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6408360
• Molecular Formula: C18H16Br2N4O2S
• Molecular Weight: 512.23 g/mol
• Exact Mass: 509.94
• IUPAC Name: (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(Br)o1)Nc1ccccc1-2
• InChI: InChI=1S/C18H16Br2N4O2S/c1-2-3-8-27-18-22-17-14(23-24-18)10-6-4-5-7-12(10)21-16(26-17)13-9-11(19)15(20)25-13/h4-7,9,16,21H,2-3,8H2,1H3/t16-/m0/s1
• InChIKey: XZEPJLFUVXEKJJ-INIZCTEOSA-N
• XLogP: 6.05
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.23
LogP ≤ 5	6.05
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 (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408360) is (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(Br)o1)Nc1ccccc1-2.

What is the InChIKey of (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is XZEPJLFUVXEKJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16Br2N4O2S/c1-2-3-8-27-18-22-17-14(23-24-18)10-6-4-5-7-12(10)21-16(26-17)13-9-11(19)15(20)25-13/h4-7,9,16,21H,2-3,8H2,1H3/t16-/m0/s1.

What are the key properties of (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 512.23 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).