3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C22H12F4N4O3 — CID 66506882

IUPAC3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCn1nc(-c2ccc(F)cc2)c2c3c(cnc21)C(=O)N(c1ccc(OC(F)(F)F)cc1)C3=O
InChIInChI=1S/C22H12F4N4O3/c1-29-19-17(18(28-29)11-2-4-12(23)5-3-11)16-15(10-27-19)20(31)30(21(16)32)13-6-8-14(9-7-13)33-22(24,25)26/h2-10H,1H3
InChIKeyMLRGGEUKMYNHQX-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.47
Rot. Bonds3

About 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506882) has the molecular formula C22H12F4N4O3 and a molecular weight of 456.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506882
Molecular FormulaC22H12F4N4O3
Molecular Weight456.36 g/mol
Exact Mass456.08
IUPAC Name3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCn1nc(-c2ccc(F)cc2)c2c3c(cnc21)C(=O)N(c1ccc(OC(F)(F)F)cc1)C3=O
InChIInChI=1S/C22H12F4N4O3/c1-29-19-17(18(28-29)11-2-4-12(23)5-3-11)16-15(10-27-19)20(31)30(21(16)32)13-6-8-14(9-7-13)33-22(24,25)26/h2-10H,1H3
InChIKeyMLRGGEUKMYNHQX-UHFFFAOYSA-N
XLogP4.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-5-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507069
11-(2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506660
3-(4-methoxyphenyl)-5,11-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507280
5-(3-fluorophenyl)-3-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508036
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507408
11-(4-bromophenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507972
11-(4-methoxyphenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 46224729
11-(3-methoxyphenyl)-5-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506842
5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506946
5-(4-fluorophenyl)-11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508030
11-(3-chloro-4-fluorophenyl)-5-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506919
5-(3,5-difluorophenyl)-3-(4-methoxyphenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507343

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506882) is 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cn1nc(-c2ccc(F)cc2)c2c3c(cnc21)C(=O)N(c1ccc(OC(F)(F)F)cc1)C3=O.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is MLRGGEUKMYNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4O3/c1-29-19-17(18(28-29)11-2-4-12(23)5-3-11)16-15(10-27-19)20(31)30(21(16)32)13-6-8-14(9-7-13)33-22(24,25)26/h2-10H,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 456.36 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66506882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).