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

C24H21BrN4O2S — CID 6410163

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

6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6410163) has the molecular formula C24H21BrN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6410163
• Molecular Formula: C24H21BrN4O2S
• Molecular Weight: 509.43 g/mol
• Exact Mass: 508.06
• IUPAC Name: 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)OC(c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2
• InChI: InChI=1S/C24H21BrN4O2S/c1-2-3-14-32-24-27-23-21(28-29-24)17-6-4-5-7-18(17)26-22(31-23)20-13-12-19(30-20)15-8-10-16(25)11-9-15/h4-13,22,26H,2-3,14H2,1H3
• InChIKey: NKTUFDUBLSSYQV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	6.96
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 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6410163) is 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2.

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

The InChIKey is NKTUFDUBLSSYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S/c1-2-3-14-32-24-27-23-21(28-29-24)17-6-4-5-7-18(17)26-22(31-23)20-13-12-19(30-20)15-8-10-16(25)11-9-15/h4-13,22,26H,2-3,14H2,1H3.

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

6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 509.43 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-bromophenyl)furan-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6410163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).