1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C18H15IN4O3S — CID 6402150

About 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6402150) has the molecular formula C18H15IN4O3S and a molecular weight of 494.31 g/mol. Its IUPAC name is 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 6402150
• Molecular Formula: C18H15IN4O3S
• Molecular Weight: 494.31 g/mol
• Exact Mass: 493.99
• IUPAC Name: 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(I)o1
• InChI: InChI=1S/C18H15IN4O3S/c1-3-14(24)23-11-7-5-4-6-10(11)15-16(20-18(27-2)22-21-15)26-17(23)12-8-9-13(19)25-12/h4-9,17H,3H2,1-2H3/t17-/m0/s1
• InChIKey: TWELIANBHRDQBN-KRWDZBQOSA-N
• XLogP: 4.29
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.31
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6402150) is 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(I)o1.

What is the InChIKey of 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is TWELIANBHRDQBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15IN4O3S/c1-3-14(24)23-11-7-5-4-6-10(11)15-16(20-18(27-2)22-21-15)26-17(23)12-8-9-13(19)25-12/h4-9,17H,3H2,1-2H3/t17-/m0/s1.

What are the key properties of 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 494.31 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(5-iodofuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).