1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one

C13H18N2O — CID 23274244

IUPAC1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCCCCC3)CCC2
InChIInChI=1S/C13H18N2O/c16-13-10-6-5-7-11(10)14-12-8-3-1-2-4-9-15(12)13/h1-9H2
InChIKeyIFHZRKSBMOVGFE-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.85
Rot. Bonds

About 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one

1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one (PubChem CID 23274244) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one
PubChem CID23274244
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCCCCC3)CCC2
InChIInChI=1S/C13H18N2O/c16-13-10-6-5-7-11(10)14-12-8-3-1-2-4-9-15(12)13/h1-9H2
InChIKeyIFHZRKSBMOVGFE-UHFFFAOYSA-N
XLogP1.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3H-Pyrimidin-4-one, 2,3-pentamethyleno-5,6-trimethyleno
CID 523979
1,2,3,4,6,7,8,9-Octahydro-pyrido[2,1-b]quinazolin-11-one
CID 526440
2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride
CID 13183098
3H-Pyrimidin-4-one, 2,3-pentamethyleno-5,6-tetramethyleno
CID 523978
3H-Pyrimidin-4-one, 2,3-tetramethyleno-5,6-trimethyleno
CID 523980
2,3,4,6,7,8,9,10-Octahydro-1H-cyclohepta[d]pyrido[1,2-a]pyrimidin-11-one
CID 12485602
Pyrido-pyrimidinone analog (rings=565)
CID 523977
Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3,5,6,7,8-hexahydro-
CID 13183095
1,2,3,5,6,7,8,9-Octahydro-3a,10-diaza-cyclohepta[f]inden-4-one
CID 13183096
2,3,5,6,7,8,9,10-Octahydro-1H-cycloocta[d]pyrrolo[1,2-a]pyrimidin-11-one
CID 13183097
1,2,3,4,6,7,8,9,10,11-Decahydro-5,11a-diaza-cycloocta[b]naphthalen-12-one
CID 13197377
13-Methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
CID 12485604

Frequently Asked Questions

What is the IUPAC name of 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one?
The IUPAC name of 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one (CID 23274244) is 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one.
What is the SMILES notation for 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one?
The canonical SMILES for 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one is O=c1c2c(nc3n1CCCCCC3)CCC2.
What is the InChIKey of 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one?
The InChIKey is IFHZRKSBMOVGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-10-6-5-7-11(10)14-12-8-3-1-2-4-9-15(12)13/h1-9H2.
What are the key properties of 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one?
1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one has a molecular weight of 218.30 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazatricyclo[7.6.0.03,7]pentadeca-3(7),8-dien-2-one is sourced from PubChem (CID 23274244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).