5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid

C25H20F2N2O3 — CID 141188862

IUPAC5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCc2ccccc2)c2cc(F)c(F)c(NCc3ccccc3)c2c1=O
InChIInChI=1S/C25H20F2N2O3/c26-19-13-20-21(23(22(19)27)28-14-17-9-5-2-6-10-17)24(30)18(25(31)32)15-29(20)12-11-16-7-3-1-4-8-16/h1-10,13,15,28H,11-12,14H2,(H,31,32)
InChIKeyLVLVWFATUZSHOZ-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.83
Rot. Bonds7

About 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid

5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid (PubChem CID 141188862) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
PubChem CID141188862
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCc2ccccc2)c2cc(F)c(F)c(NCc3ccccc3)c2c1=O
InChIInChI=1S/C25H20F2N2O3/c26-19-13-20-21(23(22(19)27)28-14-17-9-5-2-6-10-17)24(30)18(25(31)32)15-29(20)12-11-16-7-3-1-4-8-16/h1-10,13,15,28H,11-12,14H2,(H,31,32)
InChIKeyLVLVWFATUZSHOZ-UHFFFAOYSA-N
XLogP4.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?
The IUPAC name of 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid (CID 141188862) is 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid is O=C(O)c1cn(CCc2ccccc2)c2cc(F)c(F)c(NCc3ccccc3)c2c1=O.
What is the InChIKey of 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?
The InChIKey is LVLVWFATUZSHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c26-19-13-20-21(23(22(19)27)28-14-17-9-5-2-6-10-17)24(30)18(25(31)32)15-29(20)12-11-16-7-3-1-4-8-16/h1-10,13,15,28H,11-12,14H2,(H,31,32).
What are the key properties of 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid?
5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 141188862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).