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

C25H22FN3O — CID 162803816

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

3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (PubChem CID 162803816) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• PubChem CID: 162803816
• Molecular Formula: C25H22FN3O
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.17
• IUPAC Name: 3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-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(Cc4ccc(F)cc4)C2)C3)c1
• InChI: InChI=1S/C25H22FN3O/c26-22-6-4-17(5-7-22)13-28-14-19-11-21(16-28)25-23(8-9-24(30)29(25)15-19)20-3-1-2-18(10-20)12-27/h1-10,19,21H,11,13-16H2/t19-,21-/m0/s1
• InChIKey: ZFTAOVXWJPSTAF-FPOVZHCZSA-N
• XLogP: 4.15
• TPSA: 49.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (CID 162803816) is 3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc4ccc(F)cc4)C2)C3)c1.

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

The InChIKey is ZFTAOVXWJPSTAF-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H22FN3O/c26-22-6-4-17(5-7-22)13-28-14-19-11-21(16-28)25-23(8-9-24(30)29(25)15-19)20-3-1-2-18(10-20)12-27/h1-10,19,21H,11,13-16H2/t19-,21-/m0/s1.

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

3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile has a molecular weight of 399.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is sourced from PubChem (CID 162803816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).