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

C22H21Cl2N3O2 — CID 129428607

IUPAC(2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C22H21Cl2N3O2/c1-12-4-6-15(10-13(12)2)27-21(28)18-19(16-7-5-14(23)11-17(16)24)25-8-3-9-26(25)20(18)22(27)29/h4-7,10-11,18-20H,3,8-9H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyRQKWCEHANOZNPT-SLFFLAALSA-N
MW430.34 g/mol
LogP4.15
Rot. Bonds2

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

(2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 129428607) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID129428607
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name(2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C22H21Cl2N3O2/c1-12-4-6-15(10-13(12)2)27-21(28)18-19(16-7-5-14(23)11-17(16)24)25-8-3-9-26(25)20(18)22(27)29/h4-7,10-11,18-20H,3,8-9H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyRQKWCEHANOZNPT-SLFFLAALSA-N
XLogP4.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 129428607) is (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is RQKWCEHANOZNPT-SLFFLAALSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-12-4-6-15(10-13(12)2)27-21(28)18-19(16-7-5-14(23)11-17(16)24)25-8-3-9-26(25)20(18)22(27)29/h4-7,10-11,18-20H,3,8-9H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 430.34 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R)-7-(2,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 129428607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).