6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H26N4O3S — CID 22331340

IUPAC6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCCSc1nnc2c(n1)OC(c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C24H26N4O3S/c1-2-3-4-5-8-13-32-24-26-23-21(27-28-24)17-9-6-7-10-18(17)25-22(31-23)16-11-12-19-20(14-16)30-15-29-19/h6-7,9-12,14,22,25H,2-5,8,13,15H2,1H3
InChIKeyJUZWQXKVPSFTSF-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.83
Rot. Bonds8

About 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 22331340) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID22331340
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCCSc1nnc2c(n1)OC(c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C24H26N4O3S/c1-2-3-4-5-8-13-32-24-26-23-21(27-28-24)17-9-6-7-10-18(17)25-22(31-23)16-11-12-19-20(14-16)30-15-29-19/h6-7,9-12,14,22,25H,2-5,8,13,15H2,1H3
InChIKeyJUZWQXKVPSFTSF-UHFFFAOYSA-N
XLogP5.83
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 22331340) is 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCCSc1nnc2c(n1)OC(c1ccc3c(c1)OCO3)Nc1ccccc1-2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is JUZWQXKVPSFTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-3-4-5-8-13-32-24-26-23-21(27-28-24)17-9-6-7-10-18(17)25-22(31-23)16-11-12-19-20(14-16)30-15-29-19/h6-7,9-12,14,22,25H,2-5,8,13,15H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 450.56 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 22331340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).