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

C20H11F2N3O2 — CID 177308182

IUPAC9,16-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
SMILESO=c1n(-c2ccccc2)c(=O)n2c3cc(F)ccc3c3ccc(F)cc3n12
InChIInChI=1S/C20H11F2N3O2/c21-12-6-8-15-16-9-7-13(22)11-18(16)25-20(27)23(14-4-2-1-3-5-14)19(26)24(25)17(15)10-12/h1-11H
InChIKeyPWQTUPOZKNCCIP-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.13
Rot. Bonds1

About 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

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 (PubChem CID 177308182) has the molecular formula C20H11F2N3O2 and a molecular weight of 363.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,16-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
PubChem CID177308182
Molecular FormulaC20H11F2N3O2
Molecular Weight363.32 g/mol
Exact Mass363.08
IUPAC Name9,16-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
SMILESO=c1n(-c2ccccc2)c(=O)n2c3cc(F)ccc3c3ccc(F)cc3n12
InChIInChI=1S/C20H11F2N3O2/c21-12-6-8-15-16-9-7-13(22)11-18(16)25-20(27)23(14-4-2-1-3-5-14)19(26)24(25)17(15)10-12/h1-11H
InChIKeyPWQTUPOZKNCCIP-UHFFFAOYSA-N
XLogP3.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.13
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-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 with MolForge

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Related Compounds

4-(2,6-difluorophenyl)-N-ethyl-5-oxo-N-(2-phenylphenyl)tetrazole-1-carboxamide
CID 58501986
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-(2,6-Difluorophenyl)-4-(2,3-dihydroindole-1-carbonyl)tetrazol-5-one
CID 58502306
1-(2,6-difluorophenyl)-4-(8-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)tetrazol-5-one
CID 58502398
1-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(3-fluorophenyl)tetrazol-5-one
CID 86567267
N-(2-fluorophenyl)-N-methyl-5-oxo-4-(2-phenylphenyl)tetrazole-1-carboxamide
CID 129076945
4-(2,6-difluorophenyl)-N-methyl-N-[2-[(2-methylphenyl)methyl]phenyl]-5-oxotetrazole-1-carboxamide
CID 129077020
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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1n(-c2ccccc2)c(=O)n2c3cc(F)ccc3c3ccc(F)cc3n12.
What is the InChIKey of 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?
The InChIKey is PWQTUPOZKNCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N3O2/c21-12-6-8-15-16-9-7-13(22)11-18(16)25-20(27)23(14-4-2-1-3-5-14)19(26)24(25)17(15)10-12/h1-11H.
What are the key properties of 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?
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 has a molecular weight of 363.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177308182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).