1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H25BrN4O4S — CID 6406585

IUPAC1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H25BrN4O4S/c1-3-4-5-8-11-35-25-27-23-22(28-29-25)16-9-6-7-10-19(16)30(15(2)31)24(34-23)17-12-20-21(13-18(17)26)33-14-32-20/h6-7,9-10,12-13,24H,3-5,8,11,14H2,1-2H3/t24-/m1/s1
InChIKeyPILSGNZPZRGQLX-XMMPIXPASA-N
MW557.47 g/mol
LogP6.15
Rot. Bonds7

About 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406585) has the molecular formula C25H25BrN4O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406585
Molecular FormulaC25H25BrN4O4S
Molecular Weight557.47 g/mol
Exact Mass556.08
IUPAC Name1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H25BrN4O4S/c1-3-4-5-8-11-35-25-27-23-22(28-29-25)16-9-6-7-10-19(16)30(15(2)31)24(34-23)17-12-20-21(13-18(17)26)33-14-32-20/h6-7,9-10,12-13,24H,3-5,8,11,14H2,1-2H3/t24-/m1/s1
InChIKeyPILSGNZPZRGQLX-XMMPIXPASA-N
XLogP6.15
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
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 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406585) is 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is PILSGNZPZRGQLX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25BrN4O4S/c1-3-4-5-8-11-35-25-27-23-22(28-29-25)16-9-6-7-10-19(16)30(15(2)31)24(34-23)17-12-20-21(13-18(17)26)33-14-32-20/h6-7,9-10,12-13,24H,3-5,8,11,14H2,1-2H3/t24-/m1/s1.
What are the key properties of 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 557.47 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).