[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate

C26H20BrClN4O4S — CID 45037620

IUPAC[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c(Br)cc1OC(C)=O
InChIInChI=1S/C26H20BrClN4O4S/c1-14(33)35-22-12-19(27)18(11-21(22)34-2)24-29-20-6-4-3-5-17(20)23-25(36-24)30-26(32-31-23)37-13-15-7-9-16(28)10-8-15/h3-12,24,29H,13H2,1-2H3
InChIKeyJRFPFEBOFJFIFD-UHFFFAOYSA-N
MW599.89 g/mol
LogP6.68
Rot. Bonds6

About [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate

[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate (PubChem CID 45037620) has the molecular formula C26H20BrClN4O4S and a molecular weight of 599.89 g/mol. Its IUPAC name is [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
PubChem CID45037620
Molecular FormulaC26H20BrClN4O4S
Molecular Weight599.89 g/mol
Exact Mass598.01
IUPAC Name[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c(Br)cc1OC(C)=O
InChIInChI=1S/C26H20BrClN4O4S/c1-14(33)35-22-12-19(27)18(11-21(22)34-2)24-29-20-6-4-3-5-17(20)23-25(36-24)30-26(32-31-23)37-13-15-7-9-16(28)10-8-15/h3-12,24,29H,13H2,1-2H3
InChIKeyJRFPFEBOFJFIFD-UHFFFAOYSA-N
XLogP6.68
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.89
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate (CID 45037620) is [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate is COc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
The InChIKey is JRFPFEBOFJFIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O4S/c1-14(33)35-22-12-19(27)18(11-21(22)34-2)24-29-20-6-4-3-5-17(20)23-25(36-24)30-26(32-31-23)37-13-15-7-9-16(28)10-8-15/h3-12,24,29H,13H2,1-2H3.
What are the key properties of [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate has a molecular weight of 599.89 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 45037620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).