1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H20N4O3S — CID 6405863

IUPAC1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC=CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C22H20N4O3S/c1-4-13-28-16-11-9-15(10-12-16)21-26(14(2)27)18-8-6-5-7-17(18)19-20(29-21)23-22(30-3)25-24-19/h4-12,21H,1,13H2,2-3H3/t21-/m1/s1
InChIKeyAVHKAPNQTJIMCD-OAQYLSRUSA-N
MW420.49 g/mol
LogP4.27
Rot. Bonds5

About 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6405863) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6405863
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC=CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C22H20N4O3S/c1-4-13-28-16-11-9-15(10-12-16)21-26(14(2)27)18-8-6-5-7-17(18)19-20(29-21)23-22(30-3)25-24-19/h4-12,21H,1,13H2,2-3H3/t21-/m1/s1
InChIKeyAVHKAPNQTJIMCD-OAQYLSRUSA-N
XLogP4.27
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494486
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401931
methane;1-[3-methylsulfanyl-6-(3-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 158899670
1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494504
1-[3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322558
[4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate
CID 6401964
[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402072
1-[(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403789
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
1-[(6R)-3-(2-methylpropylsulfanyl)-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868698

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6405863) is 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1.
What is the InChIKey of 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is AVHKAPNQTJIMCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-4-13-28-16-11-9-15(10-12-16)21-26(14(2)27)18-8-6-5-7-17(18)19-20(29-21)23-22(30-3)25-24-19/h4-12,21H,1,13H2,2-3H3/t21-/m1/s1.
What are the key properties of 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-3-methylsulfanyl-6-(4-prop-2-enoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6405863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).