5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one

C14H17N3O2 — CID 135590615

IUPAC5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one
SMILESCC(=O)c1c(C)n2nc3c(c2[nH]c1=O)CCCCC3
InChIInChI=1S/C14H17N3O2/c1-8-12(9(2)18)14(19)15-13-10-6-4-3-5-7-11(10)16-17(8)13/h3-7H2,1-2H3,(H,15,19)
InChIKeyTZZUZNJTMNMPPT-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.80
Rot. Bonds1

About 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one

5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one (PubChem CID 135590615) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one.

Molecular Properties

Compound Name5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one
PubChem CID135590615
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one
SMILESCC(=O)c1c(C)n2nc3c(c2[nH]c1=O)CCCCC3
InChIInChI=1S/C14H17N3O2/c1-8-12(9(2)18)14(19)15-13-10-6-4-3-5-7-11(10)16-17(8)13/h3-7H2,1-2H3,(H,15,19)
InChIKeyTZZUZNJTMNMPPT-UHFFFAOYSA-N
XLogP1.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-4-one
CID 135875691
3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one
CID 135590614
2-cyclooctyl-7-hydroxy-3,6-dimethyl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137276644
2,3-dimethyl-6,7,8,9-tetrahydro-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 136869043
4,5-Dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
CID 136951933

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one?
The IUPAC name of 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one (CID 135590615) is 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one.
What is the SMILES notation for 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one?
The canonical SMILES for 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one is CC(=O)c1c(C)n2nc3c(c2[nH]c1=O)CCCCC3.
What is the InChIKey of 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one?
The InChIKey is TZZUZNJTMNMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-12(9(2)18)14(19)15-13-10-6-4-3-5-7-11(10)16-17(8)13/h3-7H2,1-2H3,(H,15,19).
What are the key properties of 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one?
5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one has a molecular weight of 259.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one is sourced from PubChem (CID 135590615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).