7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

C22H22ClFN2O3 — CID 121357089

IUPAC7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C22H22ClFN2O3/c1-13(2)10-26-12-17(22(28)29)21(27)16-8-18(24)20(9-19(16)26)25(3)11-14-4-6-15(23)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,28,29)
InChIKeyWWGWJLJRSLBGGZ-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.78
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 121357089) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID121357089
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C22H22ClFN2O3/c1-13(2)10-26-12-17(22(28)29)21(27)16-8-18(24)20(9-19(16)26)25(3)11-14-4-6-15(23)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,28,29)
InChIKeyWWGWJLJRSLBGGZ-UHFFFAOYSA-N
XLogP4.78
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

3-acetyl-7-[benzyl(methyl)amino]-6-fluoro-1-(2-methylpropyl)quinolin-4-one
CID 158605748
7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine
CID 159776938
6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121351892
3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one
CID 158399747
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346
7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(oxan-4-yl)methanamine
CID 158243328
3-acetyl-7-[benzyl(methyl)amino]-6-fluoro-1-propan-2-ylquinolin-4-one
CID 160948486
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (CID 121357089) is 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)Cc3ccc(Cl)cc3)cc21.
What is the InChIKey of 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WWGWJLJRSLBGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-13(2)10-26-12-17(22(28)29)21(27)16-8-18(24)20(9-19(16)26)25(3)11-14-4-6-15(23)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 416.88 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 121357089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).