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

C20H12FN3O2 — CID 177308187

IUPAC9-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
SMILESO=c1n(-c2ccccc2)c(=O)n2c3cc(F)ccc3c3ccccc3n12
InChIInChI=1S/C20H12FN3O2/c21-13-10-11-16-15-8-4-5-9-17(15)23-19(25)22(14-6-2-1-3-7-14)20(26)24(23)18(16)12-13/h1-12H
InChIKeyBNKQMRMMNHEEPZ-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.00
Rot. Bonds1

About 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

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 (PubChem CID 177308187) has the molecular formula C20H12FN3O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID177308187
Molecular FormulaC20H12FN3O2
Molecular Weight345.33 g/mol
Exact Mass345.09
IUPAC Name9-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
SMILESO=c1n(-c2ccccc2)c(=O)n2c3cc(F)ccc3c3ccccc3n12
InChIInChI=1S/C20H12FN3O2/c21-13-10-11-16-15-8-4-5-9-17(15)23-19(25)22(14-6-2-1-3-7-14)20(26)24(23)18(16)12-13/h1-12H
InChIKeyBNKQMRMMNHEEPZ-UHFFFAOYSA-N
XLogP3.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(2,6-difluorophenyl)-4-(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
CID 58502072
1-(2,6-difluorophenyl)-4-(3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
CID 58502290
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-(2-fluoro-6-phosphanylphenyl)tetrazol-5-one
CID 126499005
N-(2-fluorophenyl)-N-methyl-5-oxo-4-(2-phenylphenyl)tetrazole-1-carboxamide
CID 129076945
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
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
(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
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
(1S,7R,8E,10Z,12Z)-4,7-diphenyl-2,4,6-triazatricyclo[6.5.1.02,6]tetradeca-8,10,12-triene-3,5-dione
CID 177439598
2-Naphthalen-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 13060393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1n(-c2ccccc2)c(=O)n2c3cc(F)ccc3c3ccccc3n12.
What is the InChIKey of 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?
The InChIKey is BNKQMRMMNHEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O2/c21-13-10-11-16-15-8-4-5-9-17(15)23-19(25)22(14-6-2-1-3-7-14)20(26)24(23)18(16)12-13/h1-12H.
What are the key properties of 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?
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 has a molecular weight of 345.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177308187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).