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

C22H12BrF3N4O3 — CID 66507972

IUPAC11-(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
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2ncc3c(c12)C(=O)N(c1ccc(Br)cc1)C3=O
InChIInChI=1S/C22H12BrF3N4O3/c1-11-17-18-16(20(31)29(21(18)32)13-4-2-12(23)3-5-13)10-27-19(17)30(28-11)14-6-8-15(9-7-14)33-22(24,25)26/h2-10H,1H3
InChIKeyBCFPIRCIBHAHRI-UHFFFAOYSA-N
MW517.26 g/mol
LogP5.19
Rot. Bonds3

About 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

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 (PubChem CID 66507972) has the molecular formula C22H12BrF3N4O3 and a molecular weight of 517.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID66507972
Molecular FormulaC22H12BrF3N4O3
Molecular Weight517.26 g/mol
Exact Mass516.00
IUPAC Name11-(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
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c2ncc3c(c12)C(=O)N(c1ccc(Br)cc1)C3=O
InChIInChI=1S/C22H12BrF3N4O3/c1-11-17-18-16(20(31)29(21(18)32)13-4-2-12(23)3-5-13)10-27-19(17)30(28-11)14-6-8-15(9-7-14)33-22(24,25)26/h2-10H,1H3
InChIKeyBCFPIRCIBHAHRI-UHFFFAOYSA-N
XLogP5.19
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.26
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-(4-bromophenyl)-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 66507726
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
5-(4-bromophenyl)-11-(2,4-dimethoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508074
11-(4-bromophenyl)-5-(4-chloro-2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506482
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-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-(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-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
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-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
5-(4-chlorophenyl)-11-(3,4-dimethylphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ncc3c(c12)C(=O)N(c1ccc(Br)cc1)C3=O.
What is the InChIKey of 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?
The InChIKey is BCFPIRCIBHAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF3N4O3/c1-11-17-18-16(20(31)29(21(18)32)13-4-2-12(23)3-5-13)10-27-19(17)30(28-11)14-6-8-15(9-7-14)33-22(24,25)26/h2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 517.26 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).