10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H25BrN4O2S — CID 45037605

IUPAC10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(OCC)c(C)c1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C23H25BrN4O2S/c1-4-6-11-31-23-26-22-20(27-28-23)17-13-16(24)8-9-18(17)25-21(30-22)15-7-10-19(29-5-2)14(3)12-15/h7-10,12-13,21,25H,4-6,11H2,1-3H3
InChIKeyGUMGFYZOLKHKKE-UHFFFAOYSA-N
MW501.45 g/mol
LogP6.40
Rot. Bonds7

About 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 45037605) has the molecular formula C23H25BrN4O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID45037605
Molecular FormulaC23H25BrN4O2S
Molecular Weight501.45 g/mol
Exact Mass500.09
IUPAC Name10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(OCC)c(C)c1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C23H25BrN4O2S/c1-4-6-11-31-23-26-22-20(27-28-23)17-13-16(24)8-9-18(17)25-21(30-22)15-7-10-19(29-5-2)14(3)12-15/h7-10,12-13,21,25H,4-6,11H2,1-3H3
InChIKeyGUMGFYZOLKHKKE-UHFFFAOYSA-N
XLogP6.40
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 45037605) is 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(c1ccc(OCC)c(C)c1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GUMGFYZOLKHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2S/c1-4-6-11-31-23-26-22-20(27-28-23)17-13-16(24)8-9-18(17)25-21(30-22)15-7-10-19(29-5-2)14(3)12-15/h7-10,12-13,21,25H,4-6,11H2,1-3H3.
What are the key properties of 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 501.45 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 45037605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).