11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H20N2O3 — CID 590399

About 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 590399) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 590399
• Molecular Formula: C18H20N2O3
• Molecular Weight: 312.37 g/mol
• Exact Mass: 312.15
• IUPAC Name: 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(CCc1ccco1)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C18H20N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-5,8,13-14H,6-7,9-12H2
• InChIKey: JXACSEVZWOADEB-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 55.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.37
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 590399) is 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCc1ccco1)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JXACSEVZWOADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-5,8,13-14H,6-7,9-12H2.

What are the key properties of 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 312.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 590399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).