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

C18H16N4O3S — CID 6991494

IUPAC5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol
SMILESCSc1nnc2c(n1)O[C@H](c1c(C)cc(O)cc1O)Nc1ccccc1-2
InChIInChI=1S/C18H16N4O3S/c1-9-7-10(23)8-13(24)14(9)16-19-12-6-4-3-5-11(12)15-17(25-16)20-18(26-2)22-21-15/h3-8,16,19,23-24H,1-2H3/t16-/m1/s1
InChIKeyIRJBYAQXEBNMKA-MRXNPFEDSA-N
MW368.42 g/mol
LogP3.48
Rot. Bonds2

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

5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol (PubChem CID 6991494) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol
PubChem CID6991494
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol
SMILESCSc1nnc2c(n1)O[C@H](c1c(C)cc(O)cc1O)Nc1ccccc1-2
InChIInChI=1S/C18H16N4O3S/c1-9-7-10(23)8-13(24)14(9)16-19-12-6-4-3-5-11(12)15-17(25-16)20-18(26-2)22-21-15/h3-8,16,19,23-24H,1-2H3/t16-/m1/s1
InChIKeyIRJBYAQXEBNMKA-MRXNPFEDSA-N
XLogP3.48
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol?
The IUPAC name of 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol (CID 6991494) is 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol.
What is the SMILES notation for 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol?
The canonical SMILES for 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol is CSc1nnc2c(n1)O[C@H](c1c(C)cc(O)cc1O)Nc1ccccc1-2.
What is the InChIKey of 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol?
The InChIKey is IRJBYAQXEBNMKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-9-7-10(23)8-13(24)14(9)16-19-12-6-4-3-5-11(12)15-17(25-16)20-18(26-2)22-21-15/h3-8,16,19,23-24H,1-2H3/t16-/m1/s1.
What are the key properties of 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol?
5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol has a molecular weight of 368.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,3-diol is sourced from PubChem (CID 6991494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).