11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C30H30N2O7 — CID 74252983

About 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 74252983) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 74252983
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1cc(C=C2Oc3c(ccc(O)c3CN3CC4CC(C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C30H30N2O7/c1-36-25-11-17(12-26(37-2)30(25)38-3)10-24-28(35)20-7-8-23(33)21(29(20)39-24)16-31-13-18-9-19(15-31)22-5-4-6-27(34)32(22)14-18/h4-8,10-12,18-19,33H,9,13-16H2,1-3H3
• InChIKey: ZZHQVFFPMPKWOC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 99.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 74252983) is 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(C=C2Oc3c(ccc(O)c3CN3CC4CC(C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC.

What is the InChIKey of 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZZHQVFFPMPKWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-36-25-11-17(12-26(37-2)30(25)38-3)10-24-28(35)20-7-8-23(33)21(29(20)39-24)16-31-13-18-9-19(15-31)22-5-4-6-27(34)32(22)14-18/h4-8,10-12,18-19,33H,9,13-16H2,1-3H3.

What are the key properties of 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 530.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[6-hydroxy-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 74252983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).