4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol

C23H26N4O3S — CID 45037682

IUPAC4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
SMILESCCCCCCCSc1nnc2c(n1)OC(c1ccc(O)c(O)c1)Nc1ccccc1-2
InChIInChI=1S/C23H26N4O3S/c1-2-3-4-5-8-13-31-23-25-22-20(26-27-23)16-9-6-7-10-17(16)24-21(30-22)15-11-12-18(28)19(29)14-15/h6-7,9-12,14,21,24,28-29H,2-5,8,13H2,1H3
InChIKeyOQXASWCPKCASKJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.52
Rot. Bonds8

About 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol

4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol (PubChem CID 45037682) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
PubChem CID45037682
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
SMILESCCCCCCCSc1nnc2c(n1)OC(c1ccc(O)c(O)c1)Nc1ccccc1-2
InChIInChI=1S/C23H26N4O3S/c1-2-3-4-5-8-13-31-23-25-22-20(26-27-23)16-9-6-7-10-17(16)24-21(30-22)15-11-12-18(28)19(29)14-15/h6-7,9-12,14,21,24,28-29H,2-5,8,13H2,1H3
InChIKeyOQXASWCPKCASKJ-UHFFFAOYSA-N
XLogP5.52
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol (CID 45037682) is 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol is CCCCCCCSc1nnc2c(n1)OC(c1ccc(O)c(O)c1)Nc1ccccc1-2.
What is the InChIKey of 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol?
The InChIKey is OQXASWCPKCASKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-3-4-5-8-13-31-23-25-22-20(26-27-23)16-9-6-7-10-17(16)24-21(30-22)15-11-12-18(28)19(29)14-15/h6-7,9-12,14,21,24,28-29H,2-5,8,13H2,1H3.
What are the key properties of 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol?
4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol has a molecular weight of 438.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol is sourced from PubChem (CID 45037682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).