5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C22H12F4N4O2 — CID 66506242

IUPAC5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2F)c2ncc3c(c12)C(=O)N(c1cccc(C(F)(F)F)c1)C3=O
InChIInChI=1S/C22H12F4N4O2/c1-11-17-18-14(10-27-19(17)30(28-11)16-8-3-2-7-15(16)23)20(31)29(21(18)32)13-6-4-5-12(9-13)22(24,25)26/h2-10H,1H3
InChIKeyUNQJMRDMJRELGA-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.69
Rot. Bonds2

About 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506242) has the molecular formula C22H12F4N4O2 and a molecular weight of 440.36 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506242
Molecular FormulaC22H12F4N4O2
Molecular Weight440.36 g/mol
Exact Mass440.09
IUPAC Name5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2F)c2ncc3c(c12)C(=O)N(c1cccc(C(F)(F)F)c1)C3=O
InChIInChI=1S/C22H12F4N4O2/c1-11-17-18-14(10-27-19(17)30(28-11)16-8-3-2-7-15(16)23)20(31)29(21(18)32)13-6-4-5-12(9-13)22(24,25)26/h2-10H,1H3
InChIKeyUNQJMRDMJRELGA-UHFFFAOYSA-N
XLogP4.69
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

11-(3-chloro-4-fluorophenyl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506370
11-(2-fluorophenyl)-3-methyl-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506093
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506306
5-(4-chloro-2-fluorophenyl)-11-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506131
11-(3-chlorophenyl)-5-(2,4-difluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506452
5-(2-fluorophenyl)-3-methyl-11-(2-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506467
11-(2,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506437
5-(2,4-difluorophenyl)-3-methyl-11-naphthalen-1-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506354
5-(3,5-difluorophenyl)-3-methyl-11-(2-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508031
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
11-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506473
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506242) is 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)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 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1nn(-c2ccccc2F)c2ncc3c(c12)C(=O)N(c1cccc(C(F)(F)F)c1)C3=O.
What is the InChIKey of 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is UNQJMRDMJRELGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4O2/c1-11-17-18-14(10-27-19(17)30(28-11)16-8-3-2-7-15(16)23)20(31)29(21(18)32)13-6-4-5-12(9-13)22(24,25)26/h2-10H,1H3.
What are the key properties of 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)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 440.36 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)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 66506242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).