(2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C27H22BrN3O2 — CID 46193491

About (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 46193491) has the molecular formula C27H22BrN3O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 46193491
• Molecular Formula: C27H22BrN3O2
• Molecular Weight: 500.40 g/mol
• Exact Mass: 499.09
• IUPAC Name: (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1
• InChI: InChI=1S/C27H22BrN3O2/c28-21-12-6-4-11-19(21)26-25-20(18-10-5-7-13-22(18)29-25)14-23-27(33)30(16-24(32)31(23)26)15-17-8-2-1-3-9-17/h1-13,23,26,29H,14-16H2/t23-,26+/m1/s1
• InChIKey: UJSPLYGHRKDZNE-BVAGGSTKSA-N
• XLogP: 4.82
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 46193491) is (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C(=O)CN1Cc1ccccc1.

What is the InChIKey of (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is UJSPLYGHRKDZNE-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H22BrN3O2/c28-21-12-6-4-11-19(21)26-25-20(18-10-5-7-13-22(18)29-25)14-23-27(33)30(16-24(32)31(23)26)15-17-8-2-1-3-9-17/h1-13,23,26,29H,14-16H2/t23-,26+/m1/s1.

What are the key properties of (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 500.40 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R)-6-benzyl-2-(2-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 46193491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).