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

C21H20ClN3O3 — CID 98347257

IUPAC(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2N2CCCN12
InChIInChI=1S/C21H20ClN3O3/c1-28-16-6-3-2-5-15(16)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)14-9-7-13(22)8-10-14/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19-/m1/s1
InChIKeyUYAIITJPYFAEPS-CEXWTWQISA-N
MW397.86 g/mol
LogP2.88
Rot. Bonds3

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

(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98347257) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98347257
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2N2CCCN12
InChIInChI=1S/C21H20ClN3O3/c1-28-16-6-3-2-5-15(16)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)14-9-7-13(22)8-10-14/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19-/m1/s1
InChIKeyUYAIITJPYFAEPS-CEXWTWQISA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98347257) is (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2N2CCCN12.
What is the InChIKey of (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is UYAIITJPYFAEPS-CEXWTWQISA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-16-6-3-2-5-15(16)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)14-9-7-13(22)8-10-14/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 397.86 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).