(2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C18H20FN3O3 — CID 118075496

IUPAC(2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(OC3CCC3)c(-c3cn[nH]c3)cc(F)c2N1C(=O)O
InChIInChI=1S/C18H20FN3O3/c1-10-5-6-13-16(22(10)18(23)24)15(19)7-14(11-8-20-21-9-11)17(13)25-12-3-2-4-12/h7-10,12H,2-6H2,1H3,(H,20,21)(H,23,24)/t10-/m0/s1
InChIKeyJAHUJMNWOGSCOR-JTQLQIEISA-N
MW345.37 g/mol
LogP3.97
Rot. Bonds3

About (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075496) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075496
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(OC3CCC3)c(-c3cn[nH]c3)cc(F)c2N1C(=O)O
InChIInChI=1S/C18H20FN3O3/c1-10-5-6-13-16(22(10)18(23)24)15(19)7-14(11-8-20-21-9-11)17(13)25-12-3-2-4-12/h7-10,12H,2-6H2,1H3,(H,20,21)(H,23,24)/t10-/m0/s1
InChIKeyJAHUJMNWOGSCOR-JTQLQIEISA-N
XLogP3.97
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075496) is (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(OC3CCC3)c(-c3cn[nH]c3)cc(F)c2N1C(=O)O.
What is the InChIKey of (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is JAHUJMNWOGSCOR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-10-5-6-13-16(22(10)18(23)24)15(19)7-14(11-8-20-21-9-11)17(13)25-12-3-2-4-12/h7-10,12H,2-6H2,1H3,(H,20,21)(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclobutyloxy-8-fluoro-2-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).