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

C24H23ClN4O4S — CID 26366450

IUPAC[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate
SMILESCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(Cl)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H23ClN4O4S/c1-4-5-12-34-24-26-22-21(27-28-24)17-8-6-7-9-19(17)29(14(2)30)23(33-22)16-10-11-20(18(25)13-16)32-15(3)31/h6-11,13,23H,4-5,12H2,1-3H3/t23-/m1/s1
InChIKeyYHRLPVPFVYCQLE-HSZRJFAPSA-N
MW498.99 g/mol
LogP5.45
Rot. Bonds6

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

[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate (PubChem CID 26366450) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate.

Molecular Properties

Compound Name[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate
PubChem CID26366450
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate
SMILESCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(Cl)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H23ClN4O4S/c1-4-5-12-34-24-26-22-21(27-28-24)17-8-6-7-9-19(17)29(14(2)30)23(33-22)16-10-11-20(18(25)13-16)32-15(3)31/h6-11,13,23H,4-5,12H2,1-3H3/t23-/m1/s1
InChIKeyYHRLPVPFVYCQLE-HSZRJFAPSA-N
XLogP5.45
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate?
The IUPAC name of [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate (CID 26366450) is [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate.
What is the SMILES notation for [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate?
The canonical SMILES for [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate is CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(Cl)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate?
The InChIKey is YHRLPVPFVYCQLE-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-4-5-12-34-24-26-22-21(27-28-24)17-8-6-7-9-19(17)29(14(2)30)23(33-22)16-10-11-20(18(25)13-16)32-15(3)31/h6-11,13,23H,4-5,12H2,1-3H3/t23-/m1/s1.
What are the key properties of [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate?
[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate has a molecular weight of 498.99 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate is sourced from PubChem (CID 26366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).