6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

C36H33F2N5O3 — CID 15712690

IUPAC6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCN(c4ccccc4)CC3)cc2F)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C36H33F2N5O3/c37-30-21-27(41-15-13-39(14-16-41)25-7-3-1-4-8-25)11-12-32(30)43-24-29(36(45)46)35(44)28-22-31(38)34(23-33(28)43)42-19-17-40(18-20-42)26-9-5-2-6-10-26/h1-12,21-24H,13-20H2,(H,45,46)
InChIKeyMJILSWDMFCUTRL-UHFFFAOYSA-N
MW621.69 g/mol
LogP5.62
Rot. Bonds6

About 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 15712690) has the molecular formula C36H33F2N5O3 and a molecular weight of 621.69 g/mol. Its IUPAC name is 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID15712690
Molecular FormulaC36H33F2N5O3
Molecular Weight621.69 g/mol
Exact Mass621.26
IUPAC Name6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(N3CCN(c4ccccc4)CC3)cc2F)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C36H33F2N5O3/c37-30-21-27(41-15-13-39(14-16-41)25-7-3-1-4-8-25)11-12-32(30)43-24-29(36(45)46)35(44)28-22-31(38)34(23-33(28)43)42-19-17-40(18-20-42)26-9-5-2-6-10-26/h1-12,21-24H,13-20H2,(H,45,46)
InChIKeyMJILSWDMFCUTRL-UHFFFAOYSA-N
XLogP5.62
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695556
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
6-chloro-7-(1,3-dihydroisoindol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 167509393
1-[4-[(5S)-5-acetamido-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 20619473
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
6-fluoro-1-(4-fluorophenyl)-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 131699068
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 15712690) is 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(N3CCN(c4ccccc4)CC3)cc2F)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is MJILSWDMFCUTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O3/c37-30-21-27(41-15-13-39(14-16-41)25-7-3-1-4-8-25)11-12-32(30)43-24-29(36(45)46)35(44)28-22-31(38)34(23-33(28)43)42-19-17-40(18-20-42)26-9-5-2-6-10-26/h1-12,21-24H,13-20H2,(H,45,46).
What are the key properties of 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 621.69 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 15712690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).