1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid

C24H23F2N3O3 — CID 173494284

About 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 173494284) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 173494284
• Molecular Formula: C24H23F2N3O3
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.17
• IUPAC Name: 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)C/N=C/C(=CN)c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)c(F)c1
• InChI: InChI=1S/C24H23F2N3O3/c1-14(2)10-28-11-17(9-27)15-6-7-16(20(26)8-15)12-29-13-18(24(31)32)23(30)22-19(25)4-3-5-21(22)29/h3-9,11,13-14H,10,12,27H2,1-2H3,(H,31,32)/b17-9?,28-11+
• InChIKey: LBYVZTNBANUOCZ-PZZDWGOYSA-N
• XLogP: 4.05
• TPSA: 97.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 173494284) is 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is CC(C)C/N=C/C(=CN)c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)c(F)c1.

What is the InChIKey of 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LBYVZTNBANUOCZ-PZZDWGOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-14(2)10-28-11-17(9-27)15-6-7-16(20(26)8-15)12-29-13-18(24(31)32)23(30)22-19(25)4-3-5-21(22)29/h3-9,11,13-14H,10,12,27H2,1-2H3,(H,31,32)/b17-9?,28-11+.

What are the key properties of 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?

1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 173494284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).