(1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18N2O3S — CID 162809485

About (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162809485) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162809485
• Molecular Formula: C20H18N2O3S
• Molecular Weight: 366.44 g/mol
• Exact Mass: 366.10
• IUPAC Name: (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccco1)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccs3)c(=O)n1C2
• InChI: InChI=1S/C20H18N2O3S/c23-19-15(18-4-2-8-26-18)5-6-16-14-9-13(11-22(16)19)10-21(12-14)20(24)17-3-1-7-25-17/h1-8,13-14H,9-12H2/t13-,14-/m1/s1
• InChIKey: BQVJQHNUZCLDQI-ZIAGYGMSSA-N
• XLogP: 3.43
• TPSA: 55.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.44
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162809485) is (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccco1)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccs3)c(=O)n1C2.

What is the InChIKey of (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is BQVJQHNUZCLDQI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-19-15(18-4-2-8-26-18)5-6-16-14-9-13(11-22(16)19)10-21(12-14)20(24)17-3-1-7-25-17/h1-8,13-14H,9-12H2/t13-,14-/m1/s1.

What are the key properties of (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 366.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162809485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).