(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H19Cl2N3O2 — CID 988247

IUPAC(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-12-6-8-13(9-7-12)17-16-19(25-11-3-10-24(17)25)21(28)26(20(16)27)18-14(22)4-2-5-15(18)23/h2,4-9,16-17,19H,3,10-11H2,1H3/t16-,17-,19+/m1/s1
InChIKeyPHGKFKALPXMVGW-LMMKCTJWSA-N
MW416.31 g/mol
LogP3.84
Rot. Bonds2

About (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 988247) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID988247
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-12-6-8-13(9-7-12)17-16-19(25-11-3-10-24(17)25)21(28)26(20(16)27)18-14(22)4-2-5-15(18)23/h2,4-9,16-17,19H,3,10-11H2,1H3/t16-,17-,19+/m1/s1
InChIKeyPHGKFKALPXMVGW-LMMKCTJWSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-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

(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98342869
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7407197
(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 1092127
(2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585445
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98343029
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
7-phenyl-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 2927992
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647
(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390627
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 988247) is (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3N3CCCN23)cc1.
What is the InChIKey of (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is PHGKFKALPXMVGW-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-12-6-8-13(9-7-12)17-16-19(25-11-3-10-24(17)25)21(28)26(20(16)27)18-14(22)4-2-5-15(18)23/h2,4-9,16-17,19H,3,10-11H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 416.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 988247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).