(1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H18F3N3O3 — CID 124789962

About (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124789962) has the molecular formula C27H18F3N3O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 124789962
• Molecular Formula: C27H18F3N3O3
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.13
• IUPAC Name: (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12
• InChI: InChI=1S/C27H18F3N3O3/c28-27(29,30)18-12-6-7-13-19(18)32-25(35)20-21(26(32)36)23(24(34)15-8-2-1-3-9-15)33-22(20)17-11-5-4-10-16(17)14-31-33/h1-14,20-23H/t20-,21-,22+,23+/m1/s1
• InChIKey: KHONFLZAOMSTQJ-LUKWVAJMSA-N
• XLogP: 4.47
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124789962) is (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12.

What is the InChIKey of (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is KHONFLZAOMSTQJ-LUKWVAJMSA-N. The full InChI is InChI=1S/C27H18F3N3O3/c28-27(29,30)18-12-6-7-13-19(18)32-25(35)20-21(26(32)36)23(24(34)15-8-2-1-3-9-15)33-22(20)17-11-5-4-10-16(17)14-31-33/h1-14,20-23H/t20-,21-,22+,23+/m1/s1.

What are the key properties of (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 489.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-11-benzoyl-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124789962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).