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

C20H16N4O3S — CID 6408500

IUPAC(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C20H16N4O3S/c1-2-9-28-20-22-19-17(23-24-20)13-5-3-4-6-14(13)21-18(27-19)12-7-8-15-16(10-12)26-11-25-15/h2-8,10,18,21H,1,9,11H2/t18-/m0/s1
InChIKeyMMQFBLLJAPJRKP-SFHVURJKSA-N
MW392.44 g/mol
LogP4.05
Rot. Bonds4

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

(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408500) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408500
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C20H16N4O3S/c1-2-9-28-20-22-19-17(23-24-20)13-5-3-4-6-14(13)21-18(27-19)12-7-8-15-16(10-12)26-11-25-15/h2-8,10,18,21H,1,9,11H2/t18-/m0/s1
InChIKeyMMQFBLLJAPJRKP-SFHVURJKSA-N
XLogP4.05
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408342
6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331340
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
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
(6R)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407951
6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410249
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410278
(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408050
(6R)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405857
6-(1,3-benzodioxol-5-yl)-10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896220
6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410295
2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6405847

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (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) is (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is MMQFBLLJAPJRKP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-2-9-28-20-22-19-17(23-24-20)13-5-3-4-6-14(13)21-18(27-19)12-7-8-15-16(10-12)26-11-25-15/h2-8,10,18,21H,1,9,11H2/t18-/m0/s1.
What are the key properties of (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 392.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).