[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate

C24H15Br2N5O5S — CID 6416244

IUPAC[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate
SMILESCSc1nnc2c(n1)OC(c1cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c1)Nc1ccccc1-2
InChIInChI=1S/C24H15Br2N5O5S/c1-37-24-28-22-19(29-30-24)15-4-2-3-5-18(15)27-21(36-22)13-10-16(25)20(17(26)11-13)35-23(32)12-6-8-14(9-7-12)31(33)34/h2-11,21,27H,1H3
InChIKeyRJTRBJMUNAJNLN-UHFFFAOYSA-N
MW645.29 g/mol
LogP6.42
Rot. Bonds5

About [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate

[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate (PubChem CID 6416244) has the molecular formula C24H15Br2N5O5S and a molecular weight of 645.29 g/mol. Its IUPAC name is [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate
PubChem CID6416244
Molecular FormulaC24H15Br2N5O5S
Molecular Weight645.29 g/mol
Exact Mass642.92
IUPAC Name[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate
SMILESCSc1nnc2c(n1)OC(c1cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c1)Nc1ccccc1-2
InChIInChI=1S/C24H15Br2N5O5S/c1-37-24-28-22-19(29-30-24)15-4-2-3-5-18(15)27-21(36-22)13-10-16(25)20(17(26)11-13)35-23(32)12-6-8-14(9-7-12)31(33)34/h2-11,21,27H,1H3
InChIKeyRJTRBJMUNAJNLN-UHFFFAOYSA-N
XLogP6.42
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.29
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate (CID 6416244) is [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate is CSc1nnc2c(n1)OC(c1cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c1)Nc1ccccc1-2.
What is the InChIKey of [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate?
The InChIKey is RJTRBJMUNAJNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Br2N5O5S/c1-37-24-28-22-19(29-30-24)15-4-2-3-5-18(15)27-21(36-22)13-10-16(25)20(17(26)11-13)35-23(32)12-6-8-14(9-7-12)31(33)34/h2-11,21,27H,1H3.
What are the key properties of [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate?
[2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate has a molecular weight of 645.29 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6416244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).