[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate

C23H20N4O4S — CID 6406628

IUPAC[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
SMILESC=CCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H20N4O4S/c1-4-13-32-23-24-21-20(25-26-23)16-9-5-7-11-18(16)27(14(2)28)22(31-21)17-10-6-8-12-19(17)30-15(3)29/h4-12,22H,1,13H2,2-3H3/t22-/m1/s1
InChIKeyYLTWIQYJOPTYBZ-JOCHJYFZSA-N
MW448.50 g/mol
LogP4.19
Rot. Bonds5

About [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate

[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate (PubChem CID 6406628) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
PubChem CID6406628
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
SMILESC=CCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H20N4O4S/c1-4-13-32-23-24-21-20(25-26-23)16-9-5-7-11-18(16)27(14(2)28)22(31-21)17-10-6-8-12-19(17)30-15(3)29/h4-12,22H,1,13H2,2-3H3/t22-/m1/s1
InChIKeyYLTWIQYJOPTYBZ-JOCHJYFZSA-N
XLogP4.19
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate with MolForge

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Related Compounds

1-[6-(2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412279
[2-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
CID 6403684
1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406690
[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate
CID 6406662
[2-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-bromo-6-ethoxyphenyl] acetate
CID 6414253
[4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate
CID 6412363
1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406678
1-[(6R)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406679
1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494493
1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 26366419
1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322564
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
CID 6406328

Frequently Asked Questions

What is the IUPAC name of [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate?
The IUPAC name of [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate (CID 6406628) is [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate.
What is the SMILES notation for [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate?
The canonical SMILES for [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate is C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate?
The InChIKey is YLTWIQYJOPTYBZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-4-13-32-23-24-21-20(25-26-23)16-9-5-7-11-18(16)27(14(2)28)22(31-21)17-10-6-8-12-19(17)30-15(3)29/h4-12,22H,1,13H2,2-3H3/t22-/m1/s1.
What are the key properties of [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate?
[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate has a molecular weight of 448.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate is sourced from PubChem (CID 6406628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).