3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C22H16FN3O2 — CID 71607054

IUPAC3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1
InChIInChI=1S/C22H16FN3O2/c23-17-10-8-15(9-11-17)20(27)25-13-14-26-21(28)19-18(7-4-12-24-19)22(25,26)16-5-2-1-3-6-16/h1-12H,13-14H2
InChIKeyJQNHQJIPWHJLIA-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.03
Rot. Bonds2

About 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 71607054) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID71607054
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1
InChIInChI=1S/C22H16FN3O2/c23-17-10-8-15(9-11-17)20(27)25-13-14-26-21(28)19-18(7-4-12-24-19)22(25,26)16-5-2-1-3-6-16/h1-12H,13-14H2
InChIKeyJQNHQJIPWHJLIA-UHFFFAOYSA-N
XLogP3.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 72696912
7-[(4-acetylphenyl)amino]-6-(4-fluorobenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3243151
4-Phenyl-1-{(S)-2-[(S)-2-(pyridine-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-butan-1-one
CID 10251515
2-(4-Chlorophenyl)-3-(6-fluoropyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11154071
2-(4-Chlorophenyl)-3-(4-fluorobenzoyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11246801
2-(4-Chlorophenyl)-3-(4-fluorobenzoyl)-11-oxido-3,6-diaza-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11452997
N-[(3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 11743365
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CID 16125698
N-(cyclohexylmethyl)-2-[7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 45110412
2-(4-Chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 59025815
9b-(4-Chlorophenyl)-1-(6-chloropyridine-2-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 71607054) is 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ncccc3C12c1ccccc1.
What is the InChIKey of 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is JQNHQJIPWHJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2/c23-17-10-8-15(9-11-17)20(27)25-13-14-26-21(28)19-18(7-4-12-24-19)22(25,26)16-5-2-1-3-6-16/h1-12H,13-14H2.
What are the key properties of 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 373.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-2-phenyl-3,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 71607054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).