2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid

C21H20FN3O2 — CID 141344557

IUPAC2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid
SMILESC[C@H]1CNCCN1c1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c1-13-12-23-8-9-25(13)19-11-16-10-15(21(26)27)4-7-18(16)24-20(19)14-2-5-17(22)6-3-14/h2-7,10-11,13,23H,8-9,12H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyQKZMJUBIVXWGGP-ZDUSSCGKSA-N
MW365.41 g/mol
LogP3.54
Rot. Bonds3

About 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid

2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid (PubChem CID 141344557) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid
PubChem CID141344557
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid
SMILESC[C@H]1CNCCN1c1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O2/c1-13-12-23-8-9-25(13)19-11-16-10-15(21(26)27)4-7-18(16)24-20(19)14-2-5-17(22)6-3-14/h2-7,10-11,13,23H,8-9,12H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyQKZMJUBIVXWGGP-ZDUSSCGKSA-N
XLogP3.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid (CID 141344557) is 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid is C[C@H]1CNCCN1c1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid?
The InChIKey is QKZMJUBIVXWGGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-13-12-23-8-9-25(13)19-11-16-10-15(21(26)27)4-7-18(16)24-20(19)14-2-5-17(22)6-3-14/h2-7,10-11,13,23H,8-9,12H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 141344557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).