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

C21H19Cl2N3O3 — CID 51585520

IUPAC(2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-29-14-6-3-12(4-7-14)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)16-8-5-13(22)11-15(16)23/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1
InChIKeyOXUAIQLLSKQZEX-FHWLQOOXSA-N
MW432.31 g/mol
LogP3.54
Rot. Bonds3

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

(2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 51585520) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID51585520
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-29-14-6-3-12(4-7-14)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)16-8-5-13(22)11-15(16)23/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1
InChIKeyOXUAIQLLSKQZEX-FHWLQOOXSA-N
XLogP3.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 51585520) is (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1.
What is the InChIKey of (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is OXUAIQLLSKQZEX-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-29-14-6-3-12(4-7-14)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)16-8-5-13(22)11-15(16)23/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 432.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 51585520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).