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

C21H21N3O2 — CID 563506

IUPAC4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1(c3ccccc3)CCC2(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O2/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/h2-11H,12-15H2,1H3
InChIKeyZLWUIOZAEAEKHJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.42
Rot. Bonds2

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

4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 563506) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID563506
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1(c3ccccc3)CCC2(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O2/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/h2-11H,12-15H2,1H3
InChIKeyZLWUIOZAEAEKHJ-UHFFFAOYSA-N
XLogP2.42
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

11-Methyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12-dione
CID 132572192
(2S,15R)-25-methyl-23,25,27-triazaheptacyclo[14.6.5.02,15.03,8.09,14.017,22.023,27]heptacosa-3,5,7,9,11,13,17,19,21-nonaene-24,26-dione
CID 176434429
(2S,19R)-29-methyl-27,29,31-triazaoctacyclo[18.6.5.02,19.03,12.06,11.013,18.021,26.027,31]hentriaconta-3(12),4,6,8,10,13,15,17,21,23,25-undecaene-28,30-dione
CID 176434431
15-Methyl-13,15,17-triazapentacyclo[10.5.2.02,11.03,8.013,17]nonadeca-2(11),3,5,7,9-pentaene-14,16-dione
CID 177854109
(2S,15R)-25-methyl-18-phenyl-23,25,27-triazaheptacyclo[14.6.5.02,15.03,8.09,14.017,22.023,27]heptacosa-3,5,7,9,11,13,17,19,21-nonaene-24,26-dione
CID 177854224
17-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-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 101757452
1,2,4-Triazolidine-3,5-dione, 1-(1,4-diphenylcyclohexyl)-4-methyl-
CID 563525
2,4,6-Triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione, 4-methyl-1,7-diphenyl-
CID 616067
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
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
17-Methyl-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 2802753
17-(2,2-Dimethylpropyl)-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 2802754

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione (CID 563506) is 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione is Cn1c(=O)n2n(c1=O)C1(c3ccccc3)CCC2(c2ccccc2)CC1.
What is the InChIKey of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is ZLWUIOZAEAEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/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/h2-11H,12-15H2,1H3.
What are the key properties of 4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione?
4-methyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.42, 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]undecane-3,5-dione is sourced from PubChem (CID 563506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).