5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid

C25H25F2N5O3 — CID 24753944

IUPAC5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2CCCn1ccnc1
InChIInChI=1S/C25H25F2N5O3/c26-19-21(28)18-23(20(27)22(19)30-9-4-8-16-6-2-1-3-7-16)32(14-17(24(18)33)25(34)35)12-5-11-31-13-10-29-15-31/h1-3,6-7,10,13-15,30H,4-5,8-9,11-12,28H2,(H,34,35)
InChIKeyGRXMXUXXLBNTNW-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.89
Rot. Bonds10

About 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid

5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid (PubChem CID 24753944) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
PubChem CID24753944
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2CCCn1ccnc1
InChIInChI=1S/C25H25F2N5O3/c26-19-21(28)18-23(20(27)22(19)30-9-4-8-16-6-2-1-3-7-16)32(14-17(24(18)33)25(34)35)12-5-11-31-13-10-29-15-31/h1-3,6-7,10,13-15,30H,4-5,8-9,11-12,28H2,(H,34,35)
InChIKeyGRXMXUXXLBNTNW-UHFFFAOYSA-N
XLogP3.89
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-acetyl-5-amino-6-fluoro-8-methoxy-7-(3-phenylpropylamino)-1-propan-2-ylquinolin-4-one;5-amino-1-cyclopentyl-6,8-difluoro-7-(3-pyridin-2-ylpropylamino)quinolin-4-one;5-amino-1-cyclopentyl-6-fluoro-7-(3-imidazol-1-ylpropylamino)-8-methoxy-3-methylquinolin-4-one;5-amino-1-cyclopentyl-6-fluoro-8-methoxy-3-methyl-7-(3-phenylpropylamino)quinolin-4-one;5-amino-1-cyclopropyl-6-fluoro-7-(3-indol-1-ylpropylamino)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 159028882
8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-pyridin-2-ylpropylamino)quinolin-4-one
CID 159583302
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(4-hydroxyphenyl)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 24753374
6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25254139
1-(8-phenyloctyl)imidazole
CID 102394184
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 62648859
5-amino-6,8-difluoro-1-(2-phenylethyl)-7-(3-propan-2-yloxypropylamino)quinolin-4-one
CID 24753940
6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25253983
5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid
CID 143777662

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid (CID 24753944) is 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid is Nc1c(F)c(NCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2CCCn1ccnc1.
What is the InChIKey of 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
The InChIKey is GRXMXUXXLBNTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c26-19-21(28)18-23(20(27)22(19)30-9-4-8-16-6-2-1-3-7-16)32(14-17(24(18)33)25(34)35)12-5-11-31-13-10-29-15-31/h1-3,6-7,10,13-15,30H,4-5,8-9,11-12,28H2,(H,34,35).
What are the key properties of 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid?
5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid has a molecular weight of 481.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,8-difluoro-1-(3-imidazol-1-ylpropyl)-4-oxo-7-(3-phenylpropylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 24753944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).