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

C21H19Cl2N3O2 — CID 11897293

IUPAC(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-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)cc2)cc1Cl
InChIInChI=1S/C21H19Cl2N3O2/c1-12-3-8-15(11-16(12)23)26-20(27)17-18(13-4-6-14(22)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1
InChIKeyUULNPHDSVQHYTC-FHWLQOOXSA-N
MW416.31 g/mol
LogP3.84
Rot. Bonds2

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

(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 11897293) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID11897293
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-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)cc2)cc1Cl
InChIInChI=1S/C21H19Cl2N3O2/c1-12-3-8-15(11-16(12)23)26-20(27)17-18(13-4-6-14(22)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1
InChIKeyUULNPHDSVQHYTC-FHWLQOOXSA-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,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-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-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 11897293) is (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-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)cc2)cc1Cl.
What is the InChIKey of (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is UULNPHDSVQHYTC-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-12-3-8-15(11-16(12)23)26-20(27)17-18(13-4-6-14(22)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of (2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-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,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 11897293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).