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

C21H20N4O3S — CID 6408342

IUPAC(6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C21H20N4O3S/c1-2-3-10-29-21-23-20-18(24-25-21)14-6-4-5-7-15(14)22-19(28-20)13-8-9-16-17(11-13)27-12-26-16/h4-9,11,19,22H,2-3,10,12H2,1H3/t19-/m0/s1
InChIKeyQPUXQTZXQLDKBO-IBGZPJMESA-N
MW408.48 g/mol
LogP4.66
Rot. Bonds5

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

(6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408342) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-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-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408342
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIInChI=1S/C21H20N4O3S/c1-2-3-10-29-21-23-20-18(24-25-21)14-6-4-5-7-15(14)22-19(28-20)13-8-9-16-17(11-13)27-12-26-16/h4-9,11,19,22H,2-3,10,12H2,1H3/t19-/m0/s1
InChIKeyQPUXQTZXQLDKBO-IBGZPJMESA-N
XLogP4.66
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzodioxol-5-yl)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331340
(6R)-6-(7-methoxy-1,3-benzodioxol-5-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366965
(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
6-(7-methoxy-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2961711
4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
CID 45037682
N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405984
N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405990
(6R)-3-butylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7027116
(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408398
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
(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405814
(6R)-3-butylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408424

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-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-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408342) is (6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-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-butylsulfanyl-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-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QPUXQTZXQLDKBO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-3-10-29-21-23-20-18(24-25-21)14-6-4-5-7-15(14)22-19(28-20)13-8-9-16-17(11-13)27-12-26-16/h4-9,11,19,22H,2-3,10,12H2,1H3/t19-/m0/s1.
What are the key properties of (6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 408.48 g/mol, XLogP of 4.66, 5 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-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).