2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one

C12H17N3O — CID 136923897

IUPAC2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one
SMILESO=c1c2c(nc3n1CCCN3)CCCCC2
InChIInChI=1S/C12H17N3O/c16-11-9-5-2-1-3-6-10(9)14-12-13-7-4-8-15(11)12/h1-8H2,(H,13,14)
InChIKeyYTFOXVQPACBIJU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.33
Rot. Bonds

About 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one

2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one (PubChem CID 136923897) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one.

Molecular Properties

Compound Name2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one
PubChem CID136923897
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one
SMILESO=c1c2c(nc3n1CCCN3)CCCCC2
InChIInChI=1S/C12H17N3O/c16-11-9-5-2-1-3-6-10(9)14-12-13-7-4-8-15(11)12/h1-8H2,(H,13,14)
InChIKeyYTFOXVQPACBIJU-UHFFFAOYSA-N
XLogP1.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,8,10-triazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-imine
CID 136923961
8-methyl-1,2,3,4-tetrahydropyrimido[2,1-b]quinazolin-6-one
CID 136826742
2-propyl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 136923890
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
CID 114514419
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 113433916
11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 804448
2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 12023100
5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
CID 104621296
3-ethyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
CID 140531166
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinan-2-one
CID 115371059

Frequently Asked Questions

What is the IUPAC name of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?
The IUPAC name of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one (CID 136923897) is 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one.
What is the SMILES notation for 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?
The canonical SMILES for 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one is O=c1c2c(nc3n1CCCN3)CCCCC2.
What is the InChIKey of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?
The InChIKey is YTFOXVQPACBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-11-9-5-2-1-3-6-10(9)14-12-13-7-4-8-15(11)12/h1-8H2,(H,13,14).
What are the key properties of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?
2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one has a molecular weight of 219.29 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one is sourced from PubChem (CID 136923897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).