11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26N2O5 — CID 73256667

About 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73256667) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 73256667
• Molecular Formula: C25H26N2O5
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.18
• IUPAC Name: 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCc1cc(=O)oc2c(C)c(OCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)ccc12
• InChI: InChI=1S/C25H26N2O5/c1-3-17-10-24(30)32-25-15(2)21(8-7-19(17)25)31-14-23(29)26-11-16-9-18(13-26)20-5-4-6-22(28)27(20)12-16/h4-8,10,16,18H,3,9,11-14H2,1-2H3
• InChIKey: BUCJKBMIQIMZCO-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 81.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73256667) is 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1cc(=O)oc2c(C)c(OCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)ccc12.

What is the InChIKey of 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is BUCJKBMIQIMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-3-17-10-24(30)32-25-15(2)21(8-7-19(17)25)31-14-23(29)26-11-16-9-18(13-26)20-5-4-6-22(28)27(20)12-16/h4-8,10,16,18H,3,9,11-14H2,1-2H3.

What are the key properties of 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 434.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73256667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).