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

C25H26N4O5S — CID 6406328

IUPAC[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
SMILESCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H26N4O5S/c1-5-6-13-35-25-26-23-22(27-28-25)18-9-7-8-10-20(18)29(15(2)30)24(34-23)19-14-17(32-4)11-12-21(19)33-16(3)31/h7-12,14,24H,5-6,13H2,1-4H3/t24-/m1/s1
InChIKeyKLCOXTCZXOKHFW-XMMPIXPASA-N
MW494.57 g/mol
LogP4.81
Rot. Bonds7

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

[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate (PubChem CID 6406328) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
PubChem CID6406328
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
SMILESCCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H26N4O5S/c1-5-6-13-35-25-26-23-22(27-28-25)18-9-7-8-10-20(18)29(15(2)30)24(34-23)19-14-17(32-4)11-12-21(19)33-16(3)31/h7-12,14,24H,5-6,13H2,1-4H3/t24-/m1/s1
InChIKeyKLCOXTCZXOKHFW-XMMPIXPASA-N
XLogP4.81
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate?
The IUPAC name of [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate (CID 6406328) is [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate?
The canonical SMILES for [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate is CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate?
The InChIKey is KLCOXTCZXOKHFW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-5-6-13-35-25-26-23-22(27-28-25)18-9-7-8-10-20(18)29(15(2)30)24(34-23)19-14-17(32-4)11-12-21(19)33-16(3)31/h7-12,14,24H,5-6,13H2,1-4H3/t24-/m1/s1.
What are the key properties of [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate?
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate has a molecular weight of 494.57 g/mol, XLogP of 4.81, 7 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-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate is sourced from PubChem (CID 6406328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).