(10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H20Br2N2O4 — CID 98456841

About (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98456841) has the molecular formula C28H20Br2N2O4 and a molecular weight of 608.29 g/mol. Its IUPAC name is (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 98456841
• Molecular Formula: C28H20Br2N2O4
• Molecular Weight: 608.29 g/mol
• Exact Mass: 605.98
• IUPAC Name: (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1Br
• InChI: InChI=1S/C28H20Br2N2O4/c1-36-22-13-7-16(14-19(22)30)26(33)25-24-23(21-12-6-15-4-2-3-5-20(15)32(21)25)27(34)31(28(24)35)18-10-8-17(29)9-11-18/h2-14,21,23-25H,1H3/t21-,23-,24+,25+/m1/s1
• InChIKey: WBDPCILFGICCEC-VGCGRUFVSA-N
• XLogP: 5.49
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.29
LogP ≤ 5	5.49
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 (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98456841) is (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1Br.

What is the InChIKey of (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is WBDPCILFGICCEC-VGCGRUFVSA-N. The full InChI is InChI=1S/C28H20Br2N2O4/c1-36-22-13-7-16(14-19(22)30)26(33)25-24-23(21-12-6-15-4-2-3-5-20(15)32(21)25)27(34)31(28(24)35)18-10-8-17(29)9-11-18/h2-14,21,23-25H,1H3/t21-,23-,24+,25+/m1/s1.

What are the key properties of (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 608.29 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,15S,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(4-bromophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98456841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).