(10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C23H27BrN2O3 — CID 51461101

About (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51461101) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 51461101
• Molecular Formula: C23H27BrN2O3
• Molecular Weight: 459.38 g/mol
• Exact Mass: 458.12
• IUPAC Name: (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21
• InChI: InChI=1S/C23H27BrN2O3/c1-5-6-11-25-21(28)17-16-9-7-13-12-14(24)8-10-15(13)26(16)19(18(17)22(25)29)20(27)23(2,3)4/h7-10,12,16-19H,5-6,11H2,1-4H3/t16-,17+,18-,19+/m1/s1
• InChIKey: CIOFOCGRLNTKHU-HCXYKTFWSA-N
• XLogP: 4.05
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	4.05
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 (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51461101) is (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-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,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21.

What is the InChIKey of (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is CIOFOCGRLNTKHU-HCXYKTFWSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-5-6-11-25-21(28)17-16-9-7-13-12-14(24)8-10-15(13)26(16)19(18(17)22(25)29)20(27)23(2,3)4/h7-10,12,16-19H,5-6,11H2,1-4H3/t16-,17+,18-,19+/m1/s1.

What are the key properties of (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 459.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15R,16S)-5-bromo-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51461101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).