1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C20H24F2N2O3 — CID 19841351

IUPAC1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCNCC1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1
InChIInChI=1S/C20H24F2N2O3/c1-3-23-9-11-5-6-12(7-11)16-15(21)8-13-18(17(16)22)24(4-2)10-14(19(13)25)20(26)27/h8,10-12,23H,3-7,9H2,1-2H3,(H,26,27)
InChIKeyZNCAVKIBLSJIPL-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.49
Rot. Bonds6

About 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19841351) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID19841351
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCNCC1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1
InChIInChI=1S/C20H24F2N2O3/c1-3-23-9-11-5-6-12(7-11)16-15(21)8-13-18(17(16)22)24(4-2)10-14(19(13)25)20(26)27/h8,10-12,23H,3-7,9H2,1-2H3,(H,26,27)
InChIKeyZNCAVKIBLSJIPL-UHFFFAOYSA-N
XLogP3.49
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139676838
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
CID 102466718
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 142634236
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 71567533
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 19841351) is 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCNCC1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1.
What is the InChIKey of 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZNCAVKIBLSJIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c1-3-23-9-11-5-6-12(7-11)16-15(21)8-13-18(17(16)22)24(4-2)10-14(19(13)25)20(26)27/h8,10-12,23H,3-7,9H2,1-2H3,(H,26,27).
What are the key properties of 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19841351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).