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

C21H20N4O4S — CID 2961711

IUPAC6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cc(OC)c3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C21H20N4O4S/c1-3-8-30-21-23-20-17(24-25-21)13-6-4-5-7-14(13)22-19(29-20)12-9-15(26-2)18-16(10-12)27-11-28-18/h4-7,9-10,19,22H,3,8,11H2,1-2H3
InChIKeySYZXLFKWEPQCHQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.28
Rot. Bonds5

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

6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2961711) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2961711
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1cc(OC)c3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C21H20N4O4S/c1-3-8-30-21-23-20-17(24-25-21)13-6-4-5-7-14(13)22-19(29-20)12-9-15(26-2)18-16(10-12)27-11-28-18/h4-7,9-10,19,22H,3,8,11H2,1-2H3
InChIKeySYZXLFKWEPQCHQ-UHFFFAOYSA-N
XLogP4.28
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2961711) is 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1cc(OC)c3c(c1)OCO3)Nc1ccccc1-2.
What is the InChIKey of 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is SYZXLFKWEPQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-3-8-30-21-23-20-17(24-25-21)13-6-4-5-7-14(13)22-19(29-20)12-9-15(26-2)18-16(10-12)27-11-28-18/h4-7,9-10,19,22H,3,8,11H2,1-2H3.
What are the key properties of 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 424.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2961711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).