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

C25H24Cl2N4O4S — CID 6406765

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

[2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (PubChem CID 6406765) has the molecular formula C25H24Cl2N4O4S and a molecular weight of 547.46 g/mol. Its IUPAC name is [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
• PubChem CID: 6406765
• Molecular Formula: C25H24Cl2N4O4S
• Molecular Weight: 547.46 g/mol
• Exact Mass: 546.09
• IUPAC Name: [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
• SMILES: CCCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Cl)c1OC(=O)CC)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C25H24Cl2N4O4S/c1-4-11-36-25-28-23-21(29-30-25)15-9-7-8-10-18(15)31(19(32)5-2)24(35-23)16-12-14(26)13-17(27)22(16)34-20(33)6-3/h7-10,12-13,24H,4-6,11H2,1-3H3/t24-/m1/s1
• InChIKey: UTKKZAWCLXHWRG-XMMPIXPASA-N
• XLogP: 6.50
• TPSA: 94.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (CID 6406765) is [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

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

The canonical SMILES for [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is CCCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Cl)c1OC(=O)CC)N(C(=O)CC)c1ccccc1-2.

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

The InChIKey is UTKKZAWCLXHWRG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24Cl2N4O4S/c1-4-11-36-25-28-23-21(29-30-25)15-9-7-8-10-18(15)31(19(32)5-2)24(35-23)16-12-14(26)13-17(27)22(16)34-20(33)6-3/h7-10,12-13,24H,4-6,11H2,1-3H3/t24-/m1/s1.

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

[2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate has a molecular weight of 547.46 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-6-[(6R)-7-propanoyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is sourced from PubChem (CID 6406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).