4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide

C23H16BrF2N3O5 — CID 110169212

About 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide

4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide (PubChem CID 110169212) has the molecular formula C23H16BrF2N3O5 and a molecular weight of 532.30 g/mol. Its IUPAC name is 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide.

Molecular Properties

• Compound Name: 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide
• PubChem CID: 110169212
• Molecular Formula: C23H16BrF2N3O5
• Molecular Weight: 532.30 g/mol
• Exact Mass: 531.02
• IUPAC Name: 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide
• SMILES: Br.O=C(O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
• InChI: InChI=1S/C23H15F2N3O5.BrH/c24-16-2-1-3-17(25)14(16)10-28-11-15(21(30)20-18(28)8-9-19(29)27-20)22(31)26-13-6-4-12(5-7-13)23(32)33;/h1-9,11H,10H2,(H,26,31)(H,27,29)(H,32,33);1H
• InChIKey: XQEWPTNXCBCBIB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 121.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.30
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide?

The IUPAC name of 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide (CID 110169212) is 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide.

What is the SMILES notation for 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide?

The canonical SMILES for 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide is Br.O=C(O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1.

What is the InChIKey of 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide?

The InChIKey is XQEWPTNXCBCBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O5.BrH/c24-16-2-1-3-17(25)14(16)10-28-11-15(21(30)20-18(28)8-9-19(29)27-20)22(31)26-13-6-4-12(5-7-13)23(32)33;/h1-9,11H,10H2,(H,26,31)(H,27,29)(H,32,33);1H.

What are the key properties of 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide?

4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide has a molecular weight of 532.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2,6-difluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carbonyl]amino]benzoic acid;hydrobromide is sourced from PubChem (CID 110169212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).