(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

C22H20N4OS — CID 7242714

IUPAC(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
SMILESC=CCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C22H20N4OS/c1-3-13-28-22-24-21-19(25-26-22)17-11-7-8-12-18(17)23-20(27-21)15(2)14-16-9-5-4-6-10-16/h3-12,14,20,23H,1,13H2,2H3/b15-14+/t20-/m1/s1
InChIKeyCZLXTNLRRWOGRY-DAMWEWLOSA-N
MW388.50 g/mol
LogP5.05
Rot. Bonds5

About (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

(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 (PubChem CID 7242714) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7242714
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name(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
SMILESC=CCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C22H20N4OS/c1-3-13-28-22-24-21-19(25-26-22)17-11-7-8-12-18(17)23-20(27-21)15(2)14-16-9-5-4-6-10-16/h3-12,14,20,23H,1,13H2,2H3/b15-14+/t20-/m1/s1
InChIKeyCZLXTNLRRWOGRY-DAMWEWLOSA-N
XLogP5.05
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2.
What is the InChIKey of (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?
The InChIKey is CZLXTNLRRWOGRY-DAMWEWLOSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-3-13-28-22-24-21-19(25-26-22)17-11-7-8-12-18(17)23-20(27-21)15(2)14-16-9-5-4-6-10-16/h3-12,14,20,23H,1,13H2,2H3/b15-14+/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7242714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).