4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid

C18H17FN2O5S — CID 23798659

About 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid

4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid (PubChem CID 23798659) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
• PubChem CID: 23798659
• Molecular Formula: C18H17FN2O5S
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.08
• IUPAC Name: 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
• SMILES: O=C(O)c1ccc(F)c(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C18H17FN2O5S/c19-14-5-4-12(18(23)24)7-16(14)27(25,26)20-8-11-6-13(10-20)15-2-1-3-17(22)21(15)9-11/h1-5,7,11,13H,6,8-10H2,(H,23,24)
• InChIKey: BDLJAHJEYYMZCF-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid?

The IUPAC name of 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid (CID 23798659) is 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid.

What is the SMILES notation for 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid?

The canonical SMILES for 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid?

The InChIKey is BDLJAHJEYYMZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-14-5-4-12(18(23)24)7-16(14)27(25,26)20-8-11-6-13(10-20)15-2-1-3-17(22)21(15)9-11/h1-5,7,11,13H,6,8-10H2,(H,23,24).

What are the key properties of 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid?

4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid has a molecular weight of 392.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 23798659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).