5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C20H14N4O2 — CID 14867542

IUPAC5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESO=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1c1ccccc1
InChIInChI=1S/C20H14N4O2/c25-19-15-12-23(14-9-5-2-6-10-14)20(26)18(15)21-17-11-16(22-24(17)19)13-7-3-1-4-8-13/h1-11,22H,12H2
InChIKeyOZRIASIEVQGGCW-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.85
Rot. Bonds2

About 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 14867542) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID14867542
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESO=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1c1ccccc1
InChIInChI=1S/C20H14N4O2/c25-19-15-12-23(14-9-5-2-6-10-14)20(26)18(15)21-17-11-16(22-24(17)19)13-7-3-1-4-8-13/h1-11,22H,12H2
InChIKeyOZRIASIEVQGGCW-UHFFFAOYSA-N
XLogP2.85
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184078
5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 155823406
5-[(4-fluorophenyl)methyl]-11-pyridin-4-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 142565222
5-amino-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 13396558
3-methyl-7-phenyl-6H-pyrazolo[5,1-c][1,2,4]triazin-4-one
CID 20578627
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
2,5-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 2818800
11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184075
5,7-dichloro-2-phenyl-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 131845918
5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183873
2,4-diphenyl-3H-pyrrolo[3,4-c]quinolin-1-one
CID 102532246
11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 804448

Frequently Asked Questions

What is the IUPAC name of 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 14867542) is 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is O=C1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2CN1c1ccccc1.
What is the InChIKey of 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is OZRIASIEVQGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c25-19-15-12-23(14-9-5-2-6-10-14)20(26)18(15)21-17-11-16(22-24(17)19)13-7-3-1-4-8-13/h1-11,22H,12H2.
What are the key properties of 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 342.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-diphenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 14867542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).