benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate

C18H14F2N2O4 — CID 19853338

IUPACbenzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate
SMILESCNn1cc(C(=O)OCc2ccccc2)c(=O)c2cc(F)c(F)c(O)c21
InChIInChI=1S/C18H14F2N2O4/c1-21-22-8-12(18(25)26-9-10-5-3-2-4-6-10)16(23)11-7-13(19)14(20)17(24)15(11)22/h2-8,21,24H,9H2,1H3
InChIKeyMZUQKCSHMOKJDR-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.52
Rot. Bonds4

About benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate

benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate (PubChem CID 19853338) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate
PubChem CID19853338
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Namebenzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate
SMILESCNn1cc(C(=O)OCc2ccccc2)c(=O)c2cc(F)c(F)c(O)c21
InChIInChI=1S/C18H14F2N2O4/c1-21-22-8-12(18(25)26-9-10-5-3-2-4-6-10)16(23)11-7-13(19)14(20)17(24)15(11)22/h2-8,21,24H,9H2,1H3
InChIKeyMZUQKCSHMOKJDR-UHFFFAOYSA-N
XLogP2.52
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
benzyl 2,3-difluorobenzoate
CID 62867579
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride
CID 66733819
ethyl 7-fluoro-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopropane]-11-carboxylate
CID 10074388
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate
CID 66600443
ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 10480187
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807

Frequently Asked Questions

What is the IUPAC name of benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate?
The IUPAC name of benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate (CID 19853338) is benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate is CNn1cc(C(=O)OCc2ccccc2)c(=O)c2cc(F)c(F)c(O)c21.
What is the InChIKey of benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate?
The InChIKey is MZUQKCSHMOKJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c1-21-22-8-12(18(25)26-9-10-5-3-2-4-6-10)16(23)11-7-13(19)14(20)17(24)15(11)22/h2-8,21,24H,9H2,1H3.
What are the key properties of benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate?
benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19853338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).