3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid

C21H24FN3O2 — CID 149218970

IUPAC3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCCN3c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C21H24FN3O2/c1-23-10-12-24(13-11-23)18-5-2-6-19-16(18)4-3-9-25(19)20-8-7-15(21(26)27)14-17(20)22/h2,5-8,14H,3-4,9-13H2,1H3,(H,26,27)
InChIKeyXIBGICPTFCJIQR-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.36
Rot. Bonds3

About 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid

3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid (PubChem CID 149218970) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid
PubChem CID149218970
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCCN3c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C21H24FN3O2/c1-23-10-12-24(13-11-23)18-5-2-6-19-16(18)4-3-9-25(19)20-8-7-15(21(26)27)14-17(20)22/h2,5-8,14H,3-4,9-13H2,1H3,(H,26,27)
InChIKeyXIBGICPTFCJIQR-UHFFFAOYSA-N
XLogP3.36
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid (CID 149218970) is 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid is CN1CCN(c2cccc3c2CCCN3c2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid?
The InChIKey is XIBGICPTFCJIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-23-10-12-24(13-11-23)18-5-2-6-19-16(18)4-3-9-25(19)20-8-7-15(21(26)27)14-17(20)22/h2,5-8,14H,3-4,9-13H2,1H3,(H,26,27).
What are the key properties of 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid?
3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid has a molecular weight of 369.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 149218970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).