4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H19N3O2 — CID 616067

IUPAC4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1(c3ccccc3)C=CC2(c2ccccc2)CC1
InChIInChI=1S/C21H19N3O2/c1-22-18(25)23-20(16-8-4-2-5-9-16)12-14-21(15-13-20,24(23)19(22)26)17-10-6-3-7-11-17/h2-12,14H,13,15H2,1H3
InChIKeyVKXNKRJNJYGSHL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.20
Rot. Bonds2

About 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 616067) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID616067
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1(c3ccccc3)C=CC2(c2ccccc2)CC1
InChIInChI=1S/C21H19N3O2/c1-22-18(25)23-20(16-8-4-2-5-9-16)12-14-21(15-13-20,24(23)19(22)26)17-10-6-3-7-11-17/h2-12,14H,13,15H2,1H3
InChIKeyVKXNKRJNJYGSHL-UHFFFAOYSA-N
XLogP2.20
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Related Compounds

1H-Imidazo[4,5-E]1,2,4-triazine-3,6(2H,4H)-dione, tetrahydro-5,7-dimethyl-4a,7a-diphenyl-
CID 627793
5,8-Etheno-1H-cyclobuta(d)(1,2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione, 5,5a,7a,8-tetrahydro-2-methyl-6-phenyl-
CID 429409
11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
CID 13641377
2,6-Diethyl-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-4,8-dione
CID 139073768
5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,6,7,8-tetrahydro-2-methyl-5,8-diphenyl-
CID 563506
1,2,4-Triazolidine-3,5-dione, 1-(1,4-diphenylcyclohexyl)-4-methyl-
CID 563525
2,2,8,8,11-Pentamethyl-6,6-diphenyl-1,4,5,9,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione
CID 13166423
2,2,6,6,9-Pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione
CID 13166424
10,10,13,16,16-Pentamethyl-8-phenyl-11,13,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 13166425
2-benzyl-8-propan-2-ylspiro[7,8-dihydro-6H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-1,3-dione
CID 58935691
1,2-Dibenzyl-4-methyl-1,2,4-triazolidine-3,5-dione
CID 70937887
17-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 156260094

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 616067) is 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)C1(c3ccccc3)C=CC2(c2ccccc2)CC1.
What is the InChIKey of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is VKXNKRJNJYGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-22-18(25)23-20(16-8-4-2-5-9-16)12-14-21(15-13-20,24(23)19(22)26)17-10-6-3-7-11-17/h2-12,14H,13,15H2,1H3.
What are the key properties of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 345.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 616067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).