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

C28H26N4O4S — CID 6412695

IUPAC[1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate
SMILESCCCCSc1nnc2c(n1)OC(c1c(OC(C)=O)ccc3ccccc13)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C28H26N4O4S/c1-4-5-16-37-28-29-26-25(30-31-28)21-12-8-9-13-22(21)32(17(2)33)27(36-26)24-20-11-7-6-10-19(20)14-15-23(24)35-18(3)34/h6-15,27H,4-5,16H2,1-3H3
InChIKeyPYESOCLSBCWZNH-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.95
Rot. Bonds6

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

[1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate (PubChem CID 6412695) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate
PubChem CID6412695
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name[1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate
SMILESCCCCSc1nnc2c(n1)OC(c1c(OC(C)=O)ccc3ccccc13)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C28H26N4O4S/c1-4-5-16-37-28-29-26-25(30-31-28)21-12-8-9-13-22(21)32(17(2)33)27(36-26)24-20-11-7-6-10-19(20)14-15-23(24)35-18(3)34/h6-15,27H,4-5,16H2,1-3H3
InChIKeyPYESOCLSBCWZNH-UHFFFAOYSA-N
XLogP5.95
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.95
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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Related Compounds

1-[(6S)-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406459
1-[(6R)-6-(2-ethoxynaphthalen-1-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406463
[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate
CID 26366450
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
CID 6406328
1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322564
1-[(6S)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868391
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate
CID 6406340
1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868405
1-[3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322558
[3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate
CID 6412795
1-[3-butylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322561
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402

Frequently Asked Questions

What is the IUPAC name of [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate?
The IUPAC name of [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate (CID 6412695) is [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate.
What is the SMILES notation for [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate?
The canonical SMILES for [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate is CCCCSc1nnc2c(n1)OC(c1c(OC(C)=O)ccc3ccccc13)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate?
The InChIKey is PYESOCLSBCWZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-4-5-16-37-28-29-26-25(30-31-28)21-12-8-9-13-22(21)32(17(2)33)27(36-26)24-20-11-7-6-10-19(20)14-15-23(24)35-18(3)34/h6-15,27H,4-5,16H2,1-3H3.
What are the key properties of [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate?
[1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate has a molecular weight of 514.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-yl] acetate is sourced from PubChem (CID 6412695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).