(1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H20BrN3O6 — CID 98454650

About (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98454650) has the molecular formula C28H20BrN3O6 and a molecular weight of 574.39 g/mol. Its IUPAC name is (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 98454650
• Molecular Formula: C28H20BrN3O6
• Molecular Weight: 574.39 g/mol
• Exact Mass: 573.05
• IUPAC Name: (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1Br
• InChI: InChI=1S/C28H20BrN3O6/c1-38-21-10-9-16(13-20(21)29)26(33)25-23-22(24-19-8-3-2-5-15(19)11-12-30(24)25)27(34)31(28(23)35)17-6-4-7-18(14-17)32(36)37/h2-14,22-25H,1H3/t22-,23-,24+,25+/m0/s1
• InChIKey: LLNFKGPUGXKGRC-CXSMSNRLSA-N
• XLogP: 4.76
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.39
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98454650) is (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1Br.

What is the InChIKey of (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is LLNFKGPUGXKGRC-CXSMSNRLSA-N. The full InChI is InChI=1S/C28H20BrN3O6/c1-38-21-10-9-16(13-20(21)29)26(33)25-23-22(24-19-8-3-2-5-15(19)11-12-30(24)25)27(34)31(28(23)35)17-6-4-7-18(14-17)32(36)37/h2-14,22-25H,1H3/t22-,23-,24+,25+/m0/s1.

What are the key properties of (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 574.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98454650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).