ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate

C25H28FN3O4 — CID 23517165

IUPACethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccccc2NCCC(C)C)c2c(F)cccc2c1=O
InChIInChI=1S/C25H28FN3O4/c1-4-33-25(32)18-14-29(23-17(24(18)31)8-7-9-19(23)26)15-22(30)28-21-11-6-5-10-20(21)27-13-12-16(2)3/h5-11,14,16,27H,4,12-13,15H2,1-3H3,(H,28,30)
InChIKeyYTSMMAQXEVBACU-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.41
Rot. Bonds9

About ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate

ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate (PubChem CID 23517165) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate
PubChem CID23517165
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Nameethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccccc2NCCC(C)C)c2c(F)cccc2c1=O
InChIInChI=1S/C25H28FN3O4/c1-4-33-25(32)18-14-29(23-17(24(18)31)8-7-9-19(23)26)15-22(30)28-21-11-6-5-10-20(21)27-13-12-16(2)3/h5-11,14,16,27H,4,12-13,15H2,1-3H3,(H,28,30)
InChIKeyYTSMMAQXEVBACU-UHFFFAOYSA-N
XLogP4.41
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
CID 71624259
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940917
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
ethyl 1-[(5-bromo-2-pyridinyl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylate
CID 58206231
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940891
ethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940896
ethyl 7-methyl-4-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,8-naphthyridine-3-carboxylate
CID 16804712
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
ethyl 2-[[2-[3-(4-fluorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetyl]amino]benzoate
CID 20929680
N-(2-ethylphenyl)-2-(8-fluoro-4-oxoquinolin-1-yl)acetamide
CID 43832820
ethyl 1-[(2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940937
N-(2-fluorophenyl)-2-(3-propanoylindol-1-yl)acetamide
CID 955255

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate (CID 23517165) is ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccccc2NCCC(C)C)c2c(F)cccc2c1=O.
What is the InChIKey of ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is YTSMMAQXEVBACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-4-33-25(32)18-14-29(23-17(24(18)31)8-7-9-19(23)26)15-22(30)28-21-11-6-5-10-20(21)27-13-12-16(2)3/h5-11,14,16,27H,4,12-13,15H2,1-3H3,(H,28,30).
What are the key properties of ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate?
ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-1-[2-[2-(3-methylbutylamino)anilino]-2-oxoethyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23517165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).