(1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione

C12H13N3O3 — CID 13417446

IUPAC(1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
SMILESCO[C@H]1C2=CC=CC=C[C@H]2n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C12H13N3O3/c1-13-11(16)14-9-7-5-3-4-6-8(9)10(18-2)15(14)12(13)17/h3-7,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyAEQICPKHNKNGSO-ZJUUUORDSA-N
MW247.25 g/mol
LogP0.10
Rot. Bonds1

About (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione

(1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione (PubChem CID 13417446) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
PubChem CID13417446
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
SMILESCO[C@H]1C2=CC=CC=C[C@H]2n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C12H13N3O3/c1-13-11(16)14-9-7-5-3-4-6-8(9)10(18-2)15(14)12(13)17/h3-7,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyAEQICPKHNKNGSO-ZJUUUORDSA-N
XLogP0.10
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,7R)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
CID 334310
7-Methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
CID 494247
(8AR,13AS)-11-Methyl-8A,13A-dihydro-10H-heptaleno[1',10':3,4,5]pyrazolo[1,2-A][1,2,4]triazole-10,12(11H)-dione
CID 12679363
(8AR,13AR)-11-Methyl-8A,13A-dihydro-10H-heptaleno[1',10':3,4,5]pyrazolo[1,2-A][1,2,4]triazole-10,12(11H)-dione
CID 12679364
(1S,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
CID 92146914
(1S,7R)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
CID 92529178

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
The IUPAC name of (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione (CID 13417446) is (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione.
What is the SMILES notation for (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
The canonical SMILES for (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione is CO[C@H]1C2=CC=CC=C[C@H]2n2c(=O)n(C)c(=O)n21.
What is the InChIKey of (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
The InChIKey is AEQICPKHNKNGSO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-13-11(16)14-9-7-5-3-4-6-8(9)10(18-2)15(14)12(13)17/h3-7,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione?
(1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione has a molecular weight of 247.25 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione is sourced from PubChem (CID 13417446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).