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

C23H21BrN4O5S — CID 40736640

IUPAC[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate
SMILESCCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H21BrN4O5S/c1-5-34-23-25-21-19(26-27-23)15-8-6-7-9-17(15)28(12(2)29)22(33-21)16-10-14(24)11-18(31-4)20(16)32-13(3)30/h6-11,22H,5H2,1-4H3/t22-/m1/s1
InChIKeyCHVOQNJHMSNHCE-JOCHJYFZSA-N
MW545.42 g/mol
LogP4.79
Rot. Bonds5

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

[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate (PubChem CID 40736640) has the molecular formula C23H21BrN4O5S and a molecular weight of 545.42 g/mol. Its IUPAC name is [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate
PubChem CID40736640
Molecular FormulaC23H21BrN4O5S
Molecular Weight545.42 g/mol
Exact Mass544.04
IUPAC Name[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate
SMILESCCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H21BrN4O5S/c1-5-34-23-25-21-19(26-27-23)15-8-6-7-9-17(15)28(12(2)29)22(33-21)16-10-14(24)11-18(31-4)20(16)32-13(3)30/h6-11,22H,5H2,1-4H3/t22-/m1/s1
InChIKeyCHVOQNJHMSNHCE-JOCHJYFZSA-N
XLogP4.79
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [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) is [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate is CCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate?
The InChIKey is CHVOQNJHMSNHCE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21BrN4O5S/c1-5-34-23-25-21-19(26-27-23)15-8-6-7-9-17(15)28(12(2)29)22(33-21)16-10-14(24)11-18(31-4)20(16)32-13(3)30/h6-11,22H,5H2,1-4H3/t22-/m1/s1.
What are the key properties of [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate?
[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate has a molecular weight of 545.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 40736640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).