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

IUPAC1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)C/N=C/C(=CN)c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)c(F)c1
InChIInChI=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+
InChIKeyLBYVZTNBANUOCZ-PZZDWGOYSA-N
MW439.46 g/mol
LogP4.05
Rot. Bonds7

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 Name1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID173494284
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name1-[[4-[1-amino-3-(2-methylpropylimino)prop-1-en-2-yl]-2-fluorophenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)C/N=C/C(=CN)c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)c(F)c1
InChIInChI=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+
InChIKeyLBYVZTNBANUOCZ-PZZDWGOYSA-N
XLogP4.05
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).