1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H21ClN4O3S — CID 46323003

IUPAC1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1ccccc1OC(C)C)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C22H21ClN4O3S/c1-12(2)29-18-8-6-5-7-15(18)21-27(13(3)28)17-10-9-14(23)11-16(17)19-20(30-21)24-22(31-4)26-25-19/h5-12,21H,1-4H3
InChIKeyOOHFXLGCBFLNOA-UHFFFAOYSA-N
MW456.96 g/mol
LogP5.15
Rot. Bonds4

About 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46323003) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46323003
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1ccccc1OC(C)C)N(C(C)=O)c1ccc(Cl)cc1-2
InChIInChI=1S/C22H21ClN4O3S/c1-12(2)29-18-8-6-5-7-15(18)21-27(13(3)28)17-10-9-14(23)11-16(17)19-20(30-21)24-22(31-4)26-25-19/h5-12,21H,1-4H3
InChIKeyOOHFXLGCBFLNOA-UHFFFAOYSA-N
XLogP5.15
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46323003) is 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)OC(c1ccccc1OC(C)C)N(C(C)=O)c1ccc(Cl)cc1-2.
What is the InChIKey of 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is OOHFXLGCBFLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-12(2)29-18-8-6-5-7-15(18)21-27(13(3)28)17-10-9-14(23)11-16(17)19-20(30-21)24-22(31-4)26-25-19/h5-12,21H,1-4H3.
What are the key properties of 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 456.96 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46323003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).