14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H19N3O7 — CID 3559244

About 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 3559244) has the molecular formula C28H19N3O7 and a molecular weight of 509.47 g/mol. Its IUPAC name is 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 3559244
• Molecular Formula: C28H19N3O7
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.12
• IUPAC Name: 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C2C2c3ccccc3C=CN12
• InChI: InChI=1S/C28H19N3O7/c32-26(16-5-7-17(8-6-16)31(35)36)25-23-22(24-19-4-2-1-3-15(19)11-12-29(24)25)27(33)30(28(23)34)18-9-10-20-21(13-18)38-14-37-20/h1-13,22-25H,14H2
• InChIKey: GYQKRLLXCBXWLS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 3559244) is 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-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 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc([N+](=O)[O-])cc1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C2C2c3ccccc3C=CN12.

What is the InChIKey of 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is GYQKRLLXCBXWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O7/c32-26(16-5-7-17(8-6-16)31(35)36)25-23-22(24-19-4-2-1-3-15(19)11-12-29(24)25)27(33)30(28(23)34)18-9-10-20-21(13-18)38-14-37-20/h1-13,22-25H,14H2.

What are the key properties of 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 509.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1,3-benzodioxol-5-yl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 3559244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).