1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H20BrFN2O3 — CID 94674233

IUPAC1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(Br)cc1
InChIInChI=1S/C21H20BrFN2O3/c1-3-24(4-2)19-10-18-15(9-17(19)23)20(26)16(21(27)28)12-25(18)11-13-5-7-14(22)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyAXHURCFFALKWCH-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.50
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 94674233) has the molecular formula C21H20BrFN2O3 and a molecular weight of 447.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID94674233
Molecular FormulaC21H20BrFN2O3
Molecular Weight447.30 g/mol
Exact Mass446.06
IUPAC Name1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(Br)cc1
InChIInChI=1S/C21H20BrFN2O3/c1-3-24(4-2)19-10-18-15(9-17(19)23)20(26)16(21(27)28)12-25(18)11-13-5-7-14(22)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyAXHURCFFALKWCH-UHFFFAOYSA-N
XLogP4.50
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121357089
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 71595933
7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 134603882
7-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3113821
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 23505912
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 94674233) is 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AXHURCFFALKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O3/c1-3-24(4-2)19-10-18-15(9-17(19)23)20(26)16(21(27)28)12-25(18)11-13-5-7-14(22)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.30 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 94674233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).