11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H23FN2O — CID 78525009

About 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78525009) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78525009
• Molecular Formula: C21H23FN2O
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.18
• IUPAC Name: 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC=Cc1ccc(=O)n2c1C1CC(CN(Cc3ccc(F)cc3)C1)C2
• InChI: InChI=1S/C21H23FN2O/c1-2-3-17-6-9-20(25)24-13-16-10-18(21(17)24)14-23(12-16)11-15-4-7-19(22)8-5-15/h2-9,16,18H,10-14H2,1H3
• InChIKey: RSPJAFMLZXXEFZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78525009) is 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC=Cc1ccc(=O)n2c1C1CC(CN(Cc3ccc(F)cc3)C1)C2.

What is the InChIKey of 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is RSPJAFMLZXXEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-2-3-17-6-9-20(25)24-13-16-10-18(21(17)24)14-23(12-16)11-15-4-7-19(22)8-5-15/h2-9,16,18H,10-14H2,1H3.

What are the key properties of 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 338.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78525009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).