[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

C25H23BrN4O5S — CID 6414253

IUPAC[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
SMILESC=CCSc1nnc2c(n1)OC(c1cc(Br)cc(OCC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H23BrN4O5S/c1-5-11-36-25-27-23-21(28-29-25)17-9-7-8-10-19(17)30(14(3)31)24(35-23)18-12-16(26)13-20(33-6-2)22(18)34-15(4)32/h5,7-10,12-13,24H,1,6,11H2,2-4H3
InChIKeyNKWHNKNILKVLQQ-UHFFFAOYSA-N
MW571.45 g/mol
LogP5.35
Rot. Bonds7

About [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

[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 (PubChem CID 6414253) has the molecular formula C25H23BrN4O5S and a molecular weight of 571.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6414253
Molecular FormulaC25H23BrN4O5S
Molecular Weight571.45 g/mol
Exact Mass570.06
IUPAC Name[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
SMILESC=CCSc1nnc2c(n1)OC(c1cc(Br)cc(OCC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H23BrN4O5S/c1-5-11-36-25-27-23-21(28-29-25)17-9-7-8-10-19(17)30(14(3)31)24(35-23)18-12-16(26)13-20(33-6-2)22(18)34-15(4)32/h5,7-10,12-13,24H,1,6,11H2,2-4H3
InChIKeyNKWHNKNILKVLQQ-UHFFFAOYSA-N
XLogP5.35
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate
CID 40736640
[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-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] acetate
CID 6406628
[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-[6-(2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412279
1-[6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414650
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
7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056974
1-[(6R)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6406798
1-[(6S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6406797
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-[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCSc1nnc2c(n1)OC(c1cc(Br)cc(OCC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [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?
The InChIKey is NKWHNKNILKVLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O5S/c1-5-11-36-25-27-23-21(28-29-25)17-9-7-8-10-19(17)30(14(3)31)24(35-23)18-12-16(26)13-20(33-6-2)22(18)34-15(4)32/h5,7-10,12-13,24H,1,6,11H2,2-4H3.
What are the key properties of [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?
[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 has a molecular weight of 571.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6414253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).