11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H23FN2O2 — CID 73133763

About 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73133763) has the molecular formula C28H23FN2O2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 73133763
• Molecular Formula: C28H23FN2O2
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.17
• IUPAC Name: 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccc(F)cc1)N1CC2CC(C1)c1ccc(-c3ccc4ccccc4c3)c(=O)n1C2
• InChI: InChI=1S/C28H23FN2O2/c29-24-9-7-20(8-10-24)27(32)30-15-18-13-23(17-30)26-12-11-25(28(33)31(26)16-18)22-6-5-19-3-1-2-4-21(19)14-22/h1-12,14,18,23H,13,15-17H2
• InChIKey: PNVIHLCOPJNQCE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73133763) is 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(F)cc1)N1CC2CC(C1)c1ccc(-c3ccc4ccccc4c3)c(=O)n1C2.

What is the InChIKey of 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is PNVIHLCOPJNQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O2/c29-24-9-7-20(8-10-24)27(32)30-15-18-13-23(17-30)26-12-11-25(28(33)31(26)16-18)22-6-5-19-3-1-2-4-21(19)14-22/h1-12,14,18,23H,13,15-17H2.

What are the key properties of 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 438.50 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73133763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).