(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H19N5O5S — CID 26366267

About (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26366267) has the molecular formula C25H19N5O5S and a molecular weight of 501.52 g/mol. Its IUPAC name is (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 26366267
• Molecular Formula: C25H19N5O5S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.11
• IUPAC Name: (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc4c(cc2[N+](=O)[O-])OCO4)Nc2ccccc2-3)cc1
• InChI: InChI=1S/C25H19N5O5S/c1-14-6-8-15(9-7-14)12-36-25-27-24-22(28-29-25)16-4-2-3-5-18(16)26-23(35-24)17-10-20-21(34-13-33-20)11-19(17)30(31)32/h2-11,23,26H,12-13H2,1H3/t23-/m1/s1
• InChIKey: SKHKYTQPLKYZMU-HSZRJFAPSA-N
• XLogP: 5.28
• TPSA: 121.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 26366267) is (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc4c(cc2[N+](=O)[O-])OCO4)Nc2ccccc2-3)cc1.

What is the InChIKey of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is SKHKYTQPLKYZMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19N5O5S/c1-14-6-8-15(9-7-14)12-36-25-27-24-22(28-29-25)16-4-2-3-5-18(16)26-23(35-24)17-10-20-21(34-13-33-20)11-19(17)30(31)32/h2-11,23,26H,12-13H2,1H3/t23-/m1/s1.

What are the key properties of (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 501.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26366267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).