[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C21H20FN3O5 — CID 46696120

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c1
InChIInChI=1S/C21H20FN3O5/c1-2-23-20(28)12-4-3-5-14(8-12)24-19(27)11-30-21(29)16-10-18(26)25-17-9-13(22)6-7-15(16)17/h3-9,16H,2,10-11H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyVBJNCNFDSMAZIW-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.18
Rot. Bonds6

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46696120) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID46696120
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c1
InChIInChI=1S/C21H20FN3O5/c1-2-23-20(28)12-4-3-5-14(8-12)24-19(27)11-30-21(29)16-10-18(26)25-17-9-13(22)6-7-15(16)17/h3-9,16H,2,10-11H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyVBJNCNFDSMAZIW-UHFFFAOYSA-N
XLogP2.18
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate with MolForge

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Related Compounds

3-(ethylcarbamoylamino)propyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 91642525
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46508106
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202924
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46696078
1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015321
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
N-(1-amino-2-methylpropan-2-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119522411
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645620
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 9229993
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695935

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46696120) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is CCNC(=O)c1cccc(NC(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is VBJNCNFDSMAZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-2-23-20(28)12-4-3-5-14(8-12)24-19(27)11-30-21(29)16-10-18(26)25-17-9-13(22)6-7-15(16)17/h3-9,16H,2,10-11H2,1H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46696120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).