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

C23H22N4O5S — CID 6401956

IUPAC[4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H22N4O5S/c1-5-33-23-24-21-20(25-26-23)16-8-6-7-9-17(16)27(13(2)28)22(32-21)15-10-11-18(31-14(3)29)19(12-15)30-4/h6-12,22H,5H2,1-4H3/t22-/m1/s1
InChIKeyJRIROVRPNSIQFE-JOCHJYFZSA-N
MW466.52 g/mol
LogP4.03
Rot. Bonds5

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

[4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate (PubChem CID 6401956) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
PubChem CID6401956
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name[4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
SMILESCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H22N4O5S/c1-5-33-23-24-21-20(25-26-23)16-8-6-7-9-17(16)27(13(2)28)22(32-21)15-10-11-18(31-14(3)29)19(12-15)30-4/h6-12,22H,5H2,1-4H3/t22-/m1/s1
InChIKeyJRIROVRPNSIQFE-JOCHJYFZSA-N
XLogP4.03
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.03
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 [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate (CID 6401956) is [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate is CCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
The InChIKey is JRIROVRPNSIQFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-5-33-23-24-21-20(25-26-23)16-8-6-7-9-17(16)27(13(2)28)22(32-21)15-10-11-18(31-14(3)29)19(12-15)30-4/h6-12,22H,5H2,1-4H3/t22-/m1/s1.
What are the key properties of [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate?
[4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate has a molecular weight of 466.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 6401956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).