1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane

C23H33FN2O6 — CID 143016239

IUPAC1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
SMILESCC.COc1c(N(C)CCCC(O)C(C)O)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H27FN2O6.C2H6/c1-11(25)16(26)5-4-8-23(2)18-15(22)9-13-17(20(18)30-3)24(12-6-7-12)10-14(19(13)27)21(28)29;1-2/h9-12,16,25-26H,4-8H2,1-3H3,(H,28,29);1-2H3
InChIKeyAEYFEECCGCILDF-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.17
Rot. Bonds9

About 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane

1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane (PubChem CID 143016239) has the molecular formula C23H33FN2O6 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
PubChem CID143016239
Molecular FormulaC23H33FN2O6
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
SMILESCC.COc1c(N(C)CCCC(O)C(C)O)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H27FN2O6.C2H6/c1-11(25)16(26)5-4-8-23(2)18-15(22)9-13-17(20(18)30-3)24(12-6-7-12)10-14(19(13)27)21(28)29;1-2/h9-12,16,25-26H,4-8H2,1-3H3,(H,28,29);1-2H3
InChIKeyAEYFEECCGCILDF-UHFFFAOYSA-N
XLogP3.17
TPSA112.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-8-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19046008
1-cyclopropyl-6-fluoro-7-[4-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?
The IUPAC name of 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane (CID 143016239) is 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane.
What is the SMILES notation for 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?
The canonical SMILES for 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane is CC.COc1c(N(C)CCCC(O)C(C)O)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?
The InChIKey is AEYFEECCGCILDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O6.C2H6/c1-11(25)16(26)5-4-8-23(2)18-15(22)9-13-17(20(18)30-3)24(12-6-7-12)10-14(19(13)27)21(28)29;1-2/h9-12,16,25-26H,4-8H2,1-3H3,(H,28,29);1-2H3.
What are the key properties of 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane?
1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane has a molecular weight of 452.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4,5-dihydroxyhexyl(methyl)amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane is sourced from PubChem (CID 143016239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).