2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C20H18N4O3S — CID 7744781

IUPAC2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(O)c1)Nc1ccccc1-2
InChIInChI=1S/C20H18N4O3S/c1-3-10-28-20-22-19-17(23-24-20)13-6-4-5-7-14(13)21-18(27-19)12-8-9-16(26-2)15(25)11-12/h3-9,11,18,21,25H,1,10H2,2H3/t18-/m0/s1
InChIKeyLEAAFOOFDQNEFN-SFHVURJKSA-N
MW394.46 g/mol
LogP4.03
Rot. Bonds5

About 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 7744781) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
PubChem CID7744781
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(O)c1)Nc1ccccc1-2
InChIInChI=1S/C20H18N4O3S/c1-3-10-28-20-22-19-17(23-24-20)13-6-4-5-7-14(13)21-18(27-19)12-8-9-16(26-2)15(25)11-12/h3-9,11,18,21,25H,1,10H2,2H3/t18-/m0/s1
InChIKeyLEAAFOOFDQNEFN-SFHVURJKSA-N
XLogP4.03
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 45037553
2-bromo-6-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 2896234
5-chloro-2-methoxy-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 26366248
(6R)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408704
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408730
(6R)-6-(2,4-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407994
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408500
(6R)-6-(5-bromo-2,3-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408745
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926
4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
CID 98159294

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The IUPAC name of 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 7744781) is 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The canonical SMILES for 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(O)c1)Nc1ccccc1-2.
What is the InChIKey of 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The InChIKey is LEAAFOOFDQNEFN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-10-28-20-22-19-17(23-24-20)13-6-4-5-7-14(13)21-18(27-19)12-8-9-16(26-2)15(25)11-12/h3-9,11,18,21,25H,1,10H2,2H3/t18-/m0/s1.
What are the key properties of 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 394.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 7744781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).