[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate

C24H24N4O5S — CID 6402143

About [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate

[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (PubChem CID 6402143) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
• PubChem CID: 6402143
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
• SMILES: CCC(=O)Oc1c(OC)cccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
• InChI: InChI=1S/C24H24N4O5S/c1-5-18(29)28-16-12-8-7-10-14(16)20-22(25-24(34-4)27-26-20)33-23(28)15-11-9-13-17(31-3)21(15)32-19(30)6-2/h7-13,23H,5-6H2,1-4H3/t23-/m1/s1
• InChIKey: QUVJRRBDCYEGFJ-HSZRJFAPSA-N
• XLogP: 4.42
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?

The IUPAC name of [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (CID 6402143) is [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

What is the SMILES notation for [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?

The canonical SMILES for [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is CCC(=O)Oc1c(OC)cccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC.

What is the InChIKey of [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?

The InChIKey is QUVJRRBDCYEGFJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-5-18(29)28-16-12-8-7-10-14(16)20-22(25-24(34-4)27-26-20)33-23(28)15-11-9-13-17(31-3)21(15)32-19(30)6-2/h7-13,23H,5-6H2,1-4H3/t23-/m1/s1.

What are the key properties of [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?

[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate has a molecular weight of 480.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is sourced from PubChem (CID 6402143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).