3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile

C23H19N3O3 — CID 162801763

About 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile

3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (PubChem CID 162801763) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• PubChem CID: 162801763
• Molecular Formula: C23H19N3O3
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.14
• IUPAC Name: 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(C(=O)c4ccco4)C2)C3)c1
• InChI: InChI=1S/C23H19N3O3/c24-11-15-3-1-4-17(9-15)19-6-7-21(27)26-13-16-10-18(22(19)26)14-25(12-16)23(28)20-5-2-8-29-20/h1-9,16,18H,10,12-14H2/t16-,18-/m0/s1
• InChIKey: WRVWIOPNLSRZKN-WMZOPIPTSA-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-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The IUPAC name of 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (CID 162801763) is 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

What is the SMILES notation for 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The canonical SMILES for 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(C(=O)c4ccco4)C2)C3)c1.

What is the InChIKey of 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The InChIKey is WRVWIOPNLSRZKN-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H19N3O3/c24-11-15-3-1-4-17(9-15)19-6-7-21(27)26-13-16-10-18(22(19)26)14-25(12-16)23(28)20-5-2-8-29-20/h1-9,16,18H,10,12-14H2/t16-,18-/m0/s1.

What are the key properties of 3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

3-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-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-[(1S,9S)-11-(furan-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is sourced from PubChem (CID 162801763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).