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

C24H23BrN4O5S — CID 6402144

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

[4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (PubChem CID 6402144) has the molecular formula C24H23BrN4O5S and a molecular weight of 559.44 g/mol. Its IUPAC name is [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
• PubChem CID: 6402144
• Molecular Formula: C24H23BrN4O5S
• Molecular Weight: 559.44 g/mol
• Exact Mass: 558.06
• IUPAC Name: [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
• SMILES: CCC(=O)Oc1c(OC)cc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
• InChI: InChI=1S/C24H23BrN4O5S/c1-5-18(30)29-16-10-8-7-9-14(16)20-22(26-24(35-4)28-27-20)34-23(29)15-11-13(25)12-17(32-3)21(15)33-19(31)6-2/h7-12,23H,5-6H2,1-4H3/t23-/m0/s1
• InChIKey: FFOOMUAZTBBERQ-QHCPKHFHSA-N
• XLogP: 5.18
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	5.18
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 [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?

The IUPAC name of [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (CID 6402144) is [4-bromo-2-methoxy-6-[(6S)-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 [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?

The canonical SMILES for [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is CCC(=O)Oc1c(OC)cc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC.

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

The InChIKey is FFOOMUAZTBBERQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23BrN4O5S/c1-5-18(30)29-16-10-8-7-9-14(16)20-22(26-24(35-4)28-27-20)34-23(29)15-11-13(25)12-17(32-3)21(15)33-19(31)6-2/h7-12,23H,5-6H2,1-4H3/t23-/m0/s1.

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

[4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate has a molecular weight of 559.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is sourced from PubChem (CID 6402144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).