(1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H18F3N3O5 — CID 98146270

About (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98146270) has the molecular formula C28H18F3N3O5 and a molecular weight of 533.46 g/mol. Its IUPAC name is (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98146270
• Molecular Formula: C28H18F3N3O5
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.12
• IUPAC Name: (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C28H18F3N3O5/c29-28(30,31)19-10-3-4-11-20(19)33-26(36)21-22(27(33)37)24(25(35)16-7-5-8-17(14-16)34(38)39)32-13-12-15-6-1-2-9-18(15)23(21)32/h1-14,21-24H/t21-,22+,23-,24-/m0/s1
• InChIKey: YLFWWWSZUVYERX-KIHHCIJBSA-N
• XLogP: 5.01
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98146270) is (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[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,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is YLFWWWSZUVYERX-KIHHCIJBSA-N. The full InChI is InChI=1S/C28H18F3N3O5/c29-28(30,31)19-10-3-4-11-20(19)33-26(36)21-22(27(33)37)24(25(35)16-7-5-8-17(14-16)34(38)39)32-13-12-15-6-1-2-9-18(15)23(21)32/h1-14,21-24H/t21-,22+,23-,24-/m0/s1.

What are the key properties of (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 533.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98146270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).