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

C21H11ClF2N4O2 — CID 66507079

IUPAC3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCN1C(=O)c2cnc3c(c(-c4ccc(Cl)cc4)nn3-c3ccc(F)cc3F)c2C1=O
InChIInChI=1S/C21H11ClF2N4O2/c1-27-20(29)13-9-25-19-17(16(13)21(27)30)18(10-2-4-11(22)5-3-10)26-28(19)15-7-6-12(23)8-14(15)24/h2-9H,1H3
InChIKeyWZQJKZNZAQBXIU-UHFFFAOYSA-N
MW424.79 g/mol
LogP4.24
Rot. Bonds2

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

3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66507079) has the molecular formula C21H11ClF2N4O2 and a molecular weight of 424.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66507079
Molecular FormulaC21H11ClF2N4O2
Molecular Weight424.79 g/mol
Exact Mass424.05
IUPAC Name3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCN1C(=O)c2cnc3c(c(-c4ccc(Cl)cc4)nn3-c3ccc(F)cc3F)c2C1=O
InChIInChI=1S/C21H11ClF2N4O2/c1-27-20(29)13-9-25-19-17(16(13)21(27)30)18(10-2-4-11(22)5-3-10)26-28(19)15-7-6-12(23)8-14(15)24/h2-9H,1H3
InChIKeyWZQJKZNZAQBXIU-UHFFFAOYSA-N
XLogP4.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-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-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
5-(3,5-difluorophenyl)-11-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506633
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
5-(4-chlorophenyl)-11-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 66507347
5-(2-fluorophenyl)-11-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 66507571
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
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-fluorophenyl)-5-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506849
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
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
dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate
CID 66506292
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-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-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66507079) is 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-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-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-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-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is CN1C(=O)c2cnc3c(c(-c4ccc(Cl)cc4)nn3-c3ccc(F)cc3F)c2C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is WZQJKZNZAQBXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF2N4O2/c1-27-20(29)13-9-25-19-17(16(13)21(27)30)18(10-2-4-11(22)5-3-10)26-28(19)15-7-6-12(23)8-14(15)24/h2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 424.79 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-11-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66507079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).