1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

C24H26FN3O3 — CID 22160624

IUPAC1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3c3ccccc3)cc21
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)28-14-17(23(30)31)22(29)16-11-18(25)20(12-19(16)28)27-10-9-26-13-21(27)15-7-5-4-6-8-15/h4-8,11-12,14,21,26H,9-10,13H2,1-3H3,(H,30,31)
InChIKeyRSMMVWLLVNVVBE-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.74
Rot. Bonds3

About 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 22160624) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID22160624
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3c3ccccc3)cc21
InChIInChI=1S/C24H26FN3O3/c1-24(2,3)28-14-17(23(30)31)22(29)16-11-18(25)20(12-19(16)28)27-10-9-26-13-21(27)15-7-5-4-6-8-15/h4-8,11-12,14,21,26H,9-10,13H2,1-3H3,(H,30,31)
InChIKeyRSMMVWLLVNVVBE-UHFFFAOYSA-N
XLogP3.74
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376
1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
CID 71588144
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10472868
1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71588148
1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 71588152
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 18459845
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 22160624) is 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3c3ccccc3)cc21.
What is the InChIKey of 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is RSMMVWLLVNVVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-24(2,3)28-14-17(23(30)31)22(29)16-11-18(25)20(12-19(16)28)27-10-9-26-13-21(27)15-7-5-4-6-8-15/h4-8,11-12,14,21,26H,9-10,13H2,1-3H3,(H,30,31).
What are the key properties of 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid?
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 22160624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).