3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione

C42H39N9O17 — CID 157264237

About 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione

3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione (PubChem CID 157264237) has the molecular formula C42H39N9O17 and a molecular weight of 941.82 g/mol. Its IUPAC name is 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione
• PubChem CID: 157264237
• Molecular Formula: C42H39N9O17
• Molecular Weight: 941.82 g/mol
• Exact Mass: 941.25
• IUPAC Name: 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione
• SMILES: NC1CCCCNC1=O.O=C1CCCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1.O=C1NCCCCC1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O6.C14H13N3O5.C8H3NO5.C6H12N2O/c18-10-6-2-5-9(12(19)15-10)16-13(20)7-3-1-4-8(17(22)23)11(7)14(16)21;18-12-10(5-1-2-7-15-12)16-13(19)8-4-3-6-9(17(21)22)11(8)14(16)20;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;7-5-3-1-2-4-8-6(5)9/h1,3-4,9H,2,5-6H2,(H,15,18,19);3-4,6,10H,1-2,5,7H2,(H,15,18);1-3H;5H,1-4,7H2,(H,8,9)
• InChIKey: AXUVFTMBTCZZFC-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 377.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.82
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione?

The IUPAC name of 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione (CID 157264237) is 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione?

The canonical SMILES for 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione is NC1CCCCNC1=O.O=C1CCCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1.O=C1NCCCCC1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.O=C1OC(=O)c2c1cccc2[N+](=O)[O-].

What is the InChIKey of 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione?

The InChIKey is AXUVFTMBTCZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6.C14H13N3O5.C8H3NO5.C6H12N2O/c18-10-6-2-5-9(12(19)15-10)16-13(20)7-3-1-4-8(17(22)23)11(7)14(16)21;18-12-10(5-1-2-7-15-12)16-13(19)8-4-3-6-9(17(21)22)11(8)14(16)20;10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7;7-5-3-1-2-4-8-6(5)9/h1,3-4,9H,2,5-6H2,(H,15,18,19);3-4,6,10H,1-2,5,7H2,(H,15,18);1-3H;5H,1-4,7H2,(H,8,9).

What are the key properties of 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione?

3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione has a molecular weight of 941.82 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 157264237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).