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

C27H19BrN2O3 — CID 98165835

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

(10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98165835) has the molecular formula C27H19BrN2O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 98165835
• Molecular Formula: C27H19BrN2O3
• Molecular Weight: 499.36 g/mol
• Exact Mass: 498.06
• IUPAC Name: (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C27H19BrN2O3/c28-18-13-10-17(11-14-18)25(31)24-23-22(21-15-12-16-6-4-5-9-20(16)30(21)24)26(32)29(27(23)33)19-7-2-1-3-8-19/h1-15,21-24H/t21-,22+,23+,24-/m0/s1
• InChIKey: JGKNXZNPRSDGJK-KEZOAJOQSA-N
• XLogP: 4.72
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.36
LogP ≤ 5	4.72
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 (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98165835) is (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-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 (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12.

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

The InChIKey is JGKNXZNPRSDGJK-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H19BrN2O3/c28-18-13-10-17(11-14-18)25(31)24-23-22(21-15-12-16-6-4-5-9-20(16)30(21)24)26(32)29(27(23)33)19-7-2-1-3-8-19/h1-15,21-24H/t21-,22+,23+,24-/m0/s1.

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

(10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 499.36 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11S,15R,16S)-16-(4-bromobenzoyl)-13-phenyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98165835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).