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

C24H21BrN4O5S — CID 6406687

IUPAC[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22-20(27-28-24)16-8-6-7-9-18(16)29(13(2)30)23(34-22)15-11-17(25)21(33-14(3)31)19(12-15)32-4/h5-9,11-12,23H,1,10H2,2-4H3/t23-/m0/s1
InChIKeyXPJVXHYKLVIERN-QHCPKHFHSA-N
MW557.43 g/mol
LogP4.96
Rot. Bonds6

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

[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate (PubChem CID 6406687) has the molecular formula C24H21BrN4O5S and a molecular weight of 557.43 g/mol. Its IUPAC name is [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate
PubChem CID6406687
Molecular FormulaC24H21BrN4O5S
Molecular Weight557.43 g/mol
Exact Mass556.04
IUPAC Name[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22-20(27-28-24)16-8-6-7-9-18(16)29(13(2)30)23(34-22)15-11-17(25)21(33-14(3)31)19(12-15)32-4/h5-9,11-12,23H,1,10H2,2-4H3/t23-/m0/s1
InChIKeyXPJVXHYKLVIERN-QHCPKHFHSA-N
XLogP4.96
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.43
LogP ≤ 54.96
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[(6S)-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 6406687) is [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate is C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate?
The InChIKey is XPJVXHYKLVIERN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22-20(27-28-24)16-8-6-7-9-18(16)29(13(2)30)23(34-22)15-11-17(25)21(33-14(3)31)19(12-15)32-4/h5-9,11-12,23H,1,10H2,2-4H3/t23-/m0/s1.
What are the key properties of [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate?
[4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 557.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 6406687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).