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

C30H26FN5O3 — CID 67695455

IUPAC6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cn3ccnc3)cc2)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C30H26FN5O3/c31-26-16-24-27(17-28(26)35-14-12-34(13-15-35)22-4-2-1-3-5-22)36(19-25(29(24)37)30(38)39)23-8-6-21(7-9-23)18-33-11-10-32-20-33/h1-11,16-17,19-20H,12-15,18H2,(H,38,39)
InChIKeyNCQPPKCHQJAZRT-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.40
Rot. Bonds6

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

6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 67695455) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID67695455
Molecular FormulaC30H26FN5O3
Molecular Weight523.57 g/mol
Exact Mass523.20
IUPAC Name6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cn3ccnc3)cc2)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C30H26FN5O3/c31-26-16-24-27(17-28(26)35-14-12-34(13-15-35)22-4-2-1-3-5-22)36(19-25(29(24)37)30(38)39)23-8-6-21(7-9-23)18-33-11-10-32-20-33/h1-11,16-17,19-20H,12-15,18H2,(H,38,39)
InChIKeyNCQPPKCHQJAZRT-UHFFFAOYSA-N
XLogP4.40
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67695529
6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695556
1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486523
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
7-[4-[4-(3,5-dichlorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 141343162
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
6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 142486664
8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695795
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
6-fluoro-1-(4-fluorophenyl)-7-[4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141343138

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 67695455) is 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(Cn3ccnc3)cc2)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is NCQPPKCHQJAZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3/c31-26-16-24-27(17-28(26)35-14-12-34(13-15-35)22-4-2-1-3-5-22)36(19-25(29(24)37)30(38)39)23-8-6-21(7-9-23)18-33-11-10-32-20-33/h1-11,16-17,19-20H,12-15,18H2,(H,38,39).
What are the key properties of 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 523.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 67695455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).