3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

C23H19N3O3 — CID 73139039

About 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 73139039) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• PubChem CID: 73139039
• Molecular Formula: C23H19N3O3
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.14
• IUPAC Name: 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3n(c2=O)CC2CC3CN(C(=O)c3ccco3)C2)c1
• InChI: InChI=1S/C23H19N3O3/c24-11-15-3-1-4-17(9-15)19-6-7-20-18-10-16(13-26(20)22(19)27)12-25(14-18)23(28)21-5-2-8-29-21/h1-9,16,18H,10,12-14H2
• InChIKey: JHVVHZIDCVXQQQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 79.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The IUPAC name of 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 73139039) is 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

What is the SMILES notation for 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The canonical SMILES for 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3n(c2=O)CC2CC3CN(C(=O)c3ccco3)C2)c1.

What is the InChIKey of 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The InChIKey is JHVVHZIDCVXQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c24-11-15-3-1-4-17(9-15)19-6-7-20-18-10-16(13-26(20)22(19)27)12-25(14-18)23(28)21-5-2-8-29-21/h1-9,16,18H,10,12-14H2.

What are the key properties of 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile has a molecular weight of 385.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 73139039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).