1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid

C21H20FNO4 — CID 71588152

IUPAC1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1
InChIInChI=1S/C21H20FNO4/c1-21(2,3)23-11-16(20(25)26)19(24)15-9-17(22)14(10-18(15)23)12-5-7-13(27-4)8-6-12/h5-11H,1-4H3,(H,25,26)
InChIKeyIXBCRHWFMHZFAA-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.27
Rot. Bonds3

About 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid

1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 71588152) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID71588152
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1
InChIInChI=1S/C21H20FNO4/c1-21(2,3)23-11-16(20(25)26)19(24)15-9-17(22)14(10-18(15)23)12-5-7-13(27-4)8-6-12/h5-11H,1-4H3,(H,25,26)
InChIKeyIXBCRHWFMHZFAA-UHFFFAOYSA-N
XLogP4.27
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71588148
1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
CID 71588144
7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10472868
1-tert-butyl-6-fluoro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 59439208
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 45028410
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
7-(3-amino-2-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15189052
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10450409
7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 21220312

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid (CID 71588152) is 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid is COc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IXBCRHWFMHZFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-21(2,3)23-11-16(20(25)26)19(24)15-9-17(22)14(10-18(15)23)12-5-7-13(27-4)8-6-12/h5-11H,1-4H3,(H,25,26).
What are the key properties of 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid?
1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71588152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).