1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C21H18N4O2S — CID 7012629

IUPAC1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccccc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H18N4O2S/c1-3-13-28-21-22-19-18(23-24-21)16-11-7-8-12-17(16)25(14(2)26)20(27-19)15-9-5-4-6-10-15/h3-12,20H,1,13H2,2H3/t20-/m0/s1
InChIKeyZFFKDAPQAHQOFU-FQEVSTJZSA-N
MW390.47 g/mol
LogP4.26
Rot. Bonds4

About 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 7012629) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID7012629
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccccc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H18N4O2S/c1-3-13-28-21-22-19-18(23-24-21)16-11-7-8-12-17(16)25(14(2)26)20(27-19)15-9-5-4-6-10-15/h3-12,20H,1,13H2,2H3/t20-/m0/s1
InChIKeyZFFKDAPQAHQOFU-FQEVSTJZSA-N
XLogP4.26
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 7012629) is 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is ZFFKDAPQAHQOFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-3-13-28-21-22-19-18(23-24-21)16-11-7-8-12-17(16)25(14(2)26)20(27-19)15-9-5-4-6-10-15/h3-12,20H,1,13H2,2H3/t20-/m0/s1.
What are the key properties of 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 390.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-phenyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 7012629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).