7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid

C18H12BrF2NO3 — CID 23505912

IUPAC7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1cc2c(=O)c(C(=O)O)cn(Cc3c(F)cccc3F)c2cc1Br
InChIInChI=1S/C18H12BrF2NO3/c1-9-5-10-16(6-13(9)19)22(8-12(17(10)23)18(24)25)7-11-14(20)3-2-4-15(11)21/h2-6,8H,7H2,1H3,(H,24,25)
InChIKeyPUPXXABAROJZLN-UHFFFAOYSA-N
MW408.20 g/mol
LogP4.10
Rot. Bonds3

About 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid

7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 23505912) has the molecular formula C18H12BrF2NO3 and a molecular weight of 408.20 g/mol. Its IUPAC name is 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID23505912
Molecular FormulaC18H12BrF2NO3
Molecular Weight408.20 g/mol
Exact Mass407.00
IUPAC Name7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1cc2c(=O)c(C(=O)O)cn(Cc3c(F)cccc3F)c2cc1Br
InChIInChI=1S/C18H12BrF2NO3/c1-9-5-10-16(6-13(9)19)22(8-12(17(10)23)18(24)25)7-11-14(20)3-2-4-15(11)21/h2-6,8H,7H2,1H3,(H,24,25)
InChIKeyPUPXXABAROJZLN-UHFFFAOYSA-N
XLogP4.10
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 94674833
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 71595933
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
CID 143139587

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid (CID 23505912) is 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid is Cc1cc2c(=O)c(C(=O)O)cn(Cc3c(F)cccc3F)c2cc1Br.
What is the InChIKey of 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PUPXXABAROJZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2NO3/c1-9-5-10-16(6-13(9)19)22(8-12(17(10)23)18(24)25)7-11-14(20)3-2-4-15(11)21/h2-6,8H,7H2,1H3,(H,24,25).
What are the key properties of 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid?
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23505912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).