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

C22H12F4N4O3 — CID 66508036

IUPAC5-(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
SMILESCc1nn(-c2cccc(F)c2)c2ncc3c(c12)C(=O)N(c1ccc(OC(F)(F)F)cc1)C3=O
InChIInChI=1S/C22H12F4N4O3/c1-11-17-18-16(10-27-19(17)30(28-11)14-4-2-3-12(23)9-14)20(31)29(21(18)32)13-5-7-15(8-6-13)33-22(24,25)26/h2-10H,1H3
InChIKeyOBDXDBXJDLZSSQ-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.57
Rot. Bonds3

About 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

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 (PubChem CID 66508036) has the molecular formula C22H12F4N4O3 and a molecular weight of 456.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID66508036
Molecular FormulaC22H12F4N4O3
Molecular Weight456.36 g/mol
Exact Mass456.08
IUPAC Name5-(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
SMILESCc1nn(-c2cccc(F)c2)c2ncc3c(c12)C(=O)N(c1ccc(OC(F)(F)F)cc1)C3=O
InChIInChI=1S/C22H12F4N4O3/c1-11-17-18-16(10-27-19(17)30(28-11)14-4-2-3-12(23)9-14)20(31)29(21(18)32)13-5-7-15(8-6-13)33-22(24,25)26/h2-10H,1H3
InChIKeyOBDXDBXJDLZSSQ-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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-(3,5-difluorophenyl)-3-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507926
11-(4-bromophenyl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507867
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
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
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
5-(4-fluorophenyl)-3-methyl-11-(4-propan-2-ylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507994
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
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-(1,1-dioxothiolan-3-yl)-3-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 66506373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2cccc(F)c2)c2ncc3c(c12)C(=O)N(c1ccc(OC(F)(F)F)cc1)C3=O.
What is the InChIKey of 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?
The InChIKey is OBDXDBXJDLZSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4O3/c1-11-17-18-16(10-27-19(17)30(28-11)14-4-2-3-12(23)9-14)20(31)29(21(18)32)13-5-7-15(8-6-13)33-22(24,25)26/h2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 456.36 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66508036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).