1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone

C19H20N4O3 — CID 7263940

IUPAC1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)NN1C
InChIInChI=1S/C19H20N4O3/c1-12-4-7-15(8-5-12)23-19(20-22(3)18(21-23)13(2)24)14-6-9-16-17(10-14)26-11-25-16/h4-10,19-20H,11H2,1-3H3/t19-/m1/s1
InChIKeyUQFFRBKXCVTBKW-LJQANCHMSA-N
MW352.39 g/mol
LogP2.58
Rot. Bonds3

About 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone

1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone (PubChem CID 7263940) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
PubChem CID7263940
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)NN1C
InChIInChI=1S/C19H20N4O3/c1-12-4-7-15(8-5-12)23-19(20-22(3)18(21-23)13(2)24)14-6-9-16-17(10-14)26-11-25-16/h4-10,19-20H,11H2,1-3H3/t19-/m1/s1
InChIKeyUQFFRBKXCVTBKW-LJQANCHMSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The IUPAC name of 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone (CID 7263940) is 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)NN1C.
What is the InChIKey of 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The InChIKey is UQFFRBKXCVTBKW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-4-7-15(8-5-12)23-19(20-22(3)18(21-23)13(2)24)14-6-9-16-17(10-14)26-11-25-16/h4-10,19-20H,11H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone has a molecular weight of 352.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone is sourced from PubChem (CID 7263940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).