(10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione

C27H23BrN2O2 — CID 6586546

About (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione

(10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione (PubChem CID 6586546) has the molecular formula C27H23BrN2O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione
• PubChem CID: 6586546
• Molecular Formula: C27H23BrN2O2
• Molecular Weight: 487.40 g/mol
• Exact Mass: 486.09
• IUPAC Name: (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccc(Br)cc2)N2Cc4ccccc4C[C@H]32)cc1
• InChI: InChI=1S/C27H23BrN2O2/c1-16-6-12-21(13-7-16)30-26(31)23-22-14-18-4-2-3-5-19(18)15-29(22)25(24(23)27(30)32)17-8-10-20(28)11-9-17/h2-13,22-25H,14-15H2,1H3/t22-,23+,24-,25-/m1/s1
• InChIKey: IHCCNYSQNVISOB-ZFFYZDHPSA-N
• XLogP: 5.04
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione?

The IUPAC name of (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione (CID 6586546) is (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione.

What is the SMILES notation for (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione?

The canonical SMILES for (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccc(Br)cc2)N2Cc4ccccc4C[C@H]32)cc1.

What is the InChIKey of (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione?

The InChIKey is IHCCNYSQNVISOB-ZFFYZDHPSA-N. The full InChI is InChI=1S/C27H23BrN2O2/c1-16-6-12-21(13-7-16)30-26(31)23-22-14-18-4-2-3-5-19(18)15-29(22)25(24(23)27(30)32)17-8-10-20(28)11-9-17/h2-13,22-25H,14-15H2,1H3/t22-,23+,24-,25-/m1/s1.

What are the key properties of (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione?

(10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione has a molecular weight of 487.40 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione is sourced from PubChem (CID 6586546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).