8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C26H24F3N5O3 — CID 19423721

About 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423721) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
• PubChem CID: 19423721
• Molecular Formula: C26H24F3N5O3
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.18
• IUPAC Name: 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
• SMILES: NCCc1ccc(NC2CN(c3c(F)cc4cc5c(=O)c(C(=O)O)cn(CCF)c5nc4c3F)C2)cc1
• InChI: InChI=1S/C26H24F3N5O3/c27-6-8-33-13-19(26(36)37)24(35)18-9-15-10-20(28)23(21(29)22(15)32-25(18)33)34-11-17(12-34)31-16-3-1-14(2-4-16)5-7-30/h1-4,9-10,13,17,31H,5-8,11-12,30H2,(H,36,37)
• InChIKey: DHEIEWSILROAKP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The IUPAC name of 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423721) is 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

What is the SMILES notation for 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The canonical SMILES for 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is NCCc1ccc(NC2CN(c3c(F)cc4cc5c(=O)c(C(=O)O)cn(CCF)c5nc4c3F)C2)cc1.

What is the InChIKey of 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The InChIKey is DHEIEWSILROAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c27-6-8-33-13-19(26(36)37)24(35)18-9-15-10-20(28)23(21(29)22(15)32-25(18)33)34-11-17(12-34)31-16-3-1-14(2-4-16)5-7-30/h1-4,9-10,13,17,31H,5-8,11-12,30H2,(H,36,37).

What are the key properties of 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 511.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).