4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione

C20H13N3O2 — CID 177308181

IUPAC4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3ccccc3c3ccccc3n12
InChIInChI=1S/C20H13N3O2/c24-19-21(14-8-2-1-3-9-14)20(25)23-18-13-7-5-11-16(18)15-10-4-6-12-17(15)22(19)23/h1-13H
InChIKeyLZMFYVLFRPYYHW-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.86
Rot. Bonds1

About 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione

4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione (PubChem CID 177308181) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione.

Molecular Properties

Compound Name4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
PubChem CID177308181
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3ccccc3c3ccccc3n12
InChIInChI=1S/C20H13N3O2/c24-19-21(14-8-2-1-3-9-14)20(25)23-18-13-7-5-11-16(18)15-10-4-6-12-17(15)22(19)23/h1-13H
InChIKeyLZMFYVLFRPYYHW-UHFFFAOYSA-N
XLogP2.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione with MolForge

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Related Compounds

6-(3,5-Dioxo-4-phenyl-1,2,4-triazolidin-1-yl)-6-methyl-2-phenyl-5,6-dihydro-1H-(1,2,4)triazolo(1,2-a)cinnoline-1,3(2H)-dione
CID 335592
17-Phenyl-15,17,19-triazapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2844431
(1R,7S,10R)-8-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 67096247
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
(1S,7S,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione
CID 139206241
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
1,2-Dibenzyl-4-(2-methylphenyl)-1,2,4-triazolidine-3,5-dione
CID 166447405
2-(4-Benzylphenyl)tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2h)-dione
CID 186950

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
The IUPAC name of 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione (CID 177308181) is 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione.
What is the SMILES notation for 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
The canonical SMILES for 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2c3ccccc3c3ccccc3n12.
What is the InChIKey of 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
The InChIKey is LZMFYVLFRPYYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-19-21(14-8-2-1-3-9-14)20(25)23-18-13-7-5-11-16(18)15-10-4-6-12-17(15)22(19)23/h1-13H.
What are the key properties of 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione has a molecular weight of 327.34 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione is sourced from PubChem (CID 177308181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).