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

C28H20Cl2N2O3 — CID 6357951

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

(1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6357951) has the molecular formula C28H20Cl2N2O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 6357951
• Molecular Formula: C28H20Cl2N2O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C28H20Cl2N2O3/c29-18-10-11-20(21(30)14-18)26(33)25-23-22(24-19-9-5-4-8-17(19)12-13-31(24)25)27(34)32(28(23)35)15-16-6-2-1-3-7-16/h1-14,22-25H,15H2/t22-,23+,24+,25-/m0/s1
• InChIKey: CBXVJIZIQOPZFU-LIONHTAISA-N
• XLogP: 5.39
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6357951) is (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-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 (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

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

The InChIKey is CBXVJIZIQOPZFU-LIONHTAISA-N. The full InChI is InChI=1S/C28H20Cl2N2O3/c29-18-10-11-20(21(30)14-18)26(33)25-23-22(24-19-9-5-4-8-17(19)12-13-31(24)25)27(34)32(28(23)35)15-16-6-2-1-3-7-16/h1-14,22-25H,15H2/t22-,23+,24+,25-/m0/s1.

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

(1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 503.39 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6357951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).