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

C21H19ClFN3O2 — CID 7407197

IUPAC(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-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(c4ccc(Cl)c(F)c4)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H19ClFN3O2/c1-12-3-5-13(6-4-12)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)14-7-8-15(22)16(23)11-14/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18+,19+/m1/s1
InChIKeyZGYDRGKCQAVZKQ-QYZOEREBSA-N
MW399.85 g/mol
LogP3.32
Rot. Bonds2

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

(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7407197) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7407197
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-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(c4ccc(Cl)c(F)c4)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H19ClFN3O2/c1-12-3-5-13(6-4-12)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)14-7-8-15(22)16(23)11-14/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18+,19+/m1/s1
InChIKeyZGYDRGKCQAVZKQ-QYZOEREBSA-N
XLogP3.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-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,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (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) is (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-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(c4ccc(Cl)c(F)c4)C(=O)[C@H]3N3CCCN23)cc1.
What is the InChIKey of (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is ZGYDRGKCQAVZKQ-QYZOEREBSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12-3-5-13(6-4-12)18-17-19(25-10-2-9-24(18)25)21(28)26(20(17)27)14-7-8-15(22)16(23)11-14/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 399.85 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7407197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).