9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione

C22H17N3O2 — CID 177308183

IUPAC9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
SMILESCc1ccc2c3ccc(C)cc3n3c(=O)n(-c4ccccc4)c(=O)n3c2c1
InChIInChI=1S/C22H17N3O2/c1-14-8-10-17-18-11-9-15(2)13-20(18)25-22(27)23(16-6-4-3-5-7-16)21(26)24(25)19(17)12-14/h3-13H,1-2H3
InChIKeyCWHRTDMTKUDPNO-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.47
Rot. Bonds1

About 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione

9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione (PubChem CID 177308183) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione.

Molecular Properties

Compound Name9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
PubChem CID177308183
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
SMILESCc1ccc2c3ccc(C)cc3n3c(=O)n(-c4ccccc4)c(=O)n3c2c1
InChIInChI=1S/C22H17N3O2/c1-14-8-10-17-18-11-9-15(2)13-20(18)25-22(27)23(16-6-4-3-5-7-16)21(26)24(25)19(17)12-14/h3-13H,1-2H3
InChIKeyCWHRTDMTKUDPNO-UHFFFAOYSA-N
XLogP3.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione with MolForge

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Related Compounds

9,16-Difluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
CID 177308182
4-Phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308184
9-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308187
10-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308188
1,8-Dimethyl-17-phenyl-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 101952498
1,8,17-Triphenyl-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 101952499
17-[2,6-Di(propan-2-yl)phenyl]-1,8-dimethyl-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 101952500
1,8-Diethyl-17-phenyl-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 139242465
(1S,10R)-15-methyl-11-phenyl-11,13,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6-triene-12,14,16-trione
CID 162397213
4,11-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 164669545
6H-Benz[5,10]anthra[1,9,8-cdef]benzo[h][1,2,4]triazolo[1,2-a]cinnoline-6,8(7H)-dione, 7-phenyl-
CID 631232
2,5,8-Triphenyl-1H-(1,2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione
CID 13693147

Frequently Asked Questions

What is the IUPAC name of 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione?
The IUPAC name of 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione (CID 177308183) is 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione.
What is the SMILES notation for 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione?
The canonical SMILES for 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione is Cc1ccc2c3ccc(C)cc3n3c(=O)n(-c4ccccc4)c(=O)n3c2c1.
What is the InChIKey of 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione?
The InChIKey is CWHRTDMTKUDPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-14-8-10-17-18-11-9-15(2)13-20(18)25-22(27)23(16-6-4-3-5-7-16)21(26)24(25)19(17)12-14/h3-13H,1-2H3.
What are the key properties of 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione?
9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione has a molecular weight of 355.40 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione is sourced from PubChem (CID 177308183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).