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

C21H12F2N4O2 — CID 66506633

IUPAC5-(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
SMILESCN1C(=O)c2cnc3c(c(-c4ccccc4)nn3-c3cc(F)cc(F)c3)c2C1=O
InChIInChI=1S/C21H12F2N4O2/c1-26-20(28)15-10-24-19-17(16(15)21(26)29)18(11-5-3-2-4-6-11)25-27(19)14-8-12(22)7-13(23)9-14/h2-10H,1H3
InChIKeyCXRWVOIGGSXWDU-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.59
Rot. Bonds2

About 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

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 (PubChem CID 66506633) has the molecular formula C21H12F2N4O2 and a molecular weight of 390.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID66506633
Molecular FormulaC21H12F2N4O2
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name5-(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
SMILESCN1C(=O)c2cnc3c(c(-c4ccccc4)nn3-c3cc(F)cc(F)c3)c2C1=O
InChIInChI=1S/C21H12F2N4O2/c1-26-20(28)15-10-24-19-17(16(15)21(26)29)18(11-5-3-2-4-6-11)25-27(19)14-8-12(22)7-13(23)9-14/h2-10H,1H3
InChIKeyCXRWVOIGGSXWDU-UHFFFAOYSA-N
XLogP3.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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
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
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
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
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-(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-(3,5-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-(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2cnc3c(c(-c4ccccc4)nn3-c3cc(F)cc(F)c3)c2C1=O.
What is the InChIKey of 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?
The InChIKey is CXRWVOIGGSXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O2/c1-26-20(28)15-10-24-19-17(16(15)21(26)29)18(11-5-3-2-4-6-11)25-27(19)14-8-12(22)7-13(23)9-14/h2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 390.35 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66506633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).