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

C23H24N4OS — CID 6405930

IUPAC(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C23H24N4OS/c1-3-4-14-29-23-25-22-20(26-27-23)18-12-8-9-13-19(18)24-21(28-22)16(2)15-17-10-6-5-7-11-17/h5-13,15,21,24H,3-4,14H2,1-2H3/b16-15+/t21-/m0/s1
InChIKeyHMSIJAXPVPQLLF-ANUWBXLYSA-N
MW404.54 g/mol
LogP5.66
Rot. Bonds6

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

(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405930) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6405930
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C23H24N4OS/c1-3-4-14-29-23-25-22-20(26-27-23)18-12-8-9-13-19(18)24-21(28-22)16(2)15-17-10-6-5-7-11-17/h5-13,15,21,24H,3-4,14H2,1-2H3/b16-15+/t21-/m0/s1
InChIKeyHMSIJAXPVPQLLF-ANUWBXLYSA-N
XLogP5.66
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6797318
(6S)-3-ethylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402901
(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408411
(6R)-6-[(E)-1-phenylprop-1-en-2-yl]-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7242714
(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6896741
(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
CID 2895444
3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411347
(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406906
(6R)-3-butylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408424
(6R)-3-butylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7027116
(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7046014
3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6418526

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405930) is (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is HMSIJAXPVPQLLF-ANUWBXLYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-3-4-14-29-23-25-22-20(26-27-23)18-12-8-9-13-19(18)24-21(28-22)16(2)15-17-10-6-5-7-11-17/h5-13,15,21,24H,3-4,14H2,1-2H3/b16-15+/t21-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 404.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).