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

C28H20BrN3O5 — CID 98165818

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

(10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98165818) has the molecular formula C28H20BrN3O5 and a molecular weight of 558.39 g/mol. Its IUPAC name is (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 98165818
• Molecular Formula: C28H20BrN3O5
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.06
• IUPAC Name: (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C28H20BrN3O5/c1-15-6-12-19(32(36)37)14-22(15)31-27(34)23-21-13-9-16-4-2-3-5-20(16)30(21)25(24(23)28(31)35)26(33)17-7-10-18(29)11-8-17/h2-14,21,23-25H,1H3/t21-,23-,24+,25-/m0/s1
• InChIKey: DETZSMXXXYDDKV-CGBRIMPHSA-N
• XLogP: 4.94
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98165818) is (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-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,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccc(Br)cc1.

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

The InChIKey is DETZSMXXXYDDKV-CGBRIMPHSA-N. The full InChI is InChI=1S/C28H20BrN3O5/c1-15-6-12-19(32(36)37)14-22(15)31-27(34)23-21-13-9-16-4-2-3-5-20(16)30(21)25(24(23)28(31)35)26(33)17-7-10-18(29)11-8-17/h2-14,21,23-25H,1H3/t21-,23-,24+,25-/m0/s1.

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

(10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 558.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98165818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).