1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C23H29FN4O5 — CID 71524954

IUPAC1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(CC)C(=O)OCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1
InChIInChI=1S/C23H29FN4O5/c1-3-26(4-2)23(32)33-13-14-11-27(8-7-25-14)20-10-19-16(9-18(20)24)21(29)17(22(30)31)12-28(19)15-5-6-15/h9-10,12,14-15,25H,3-8,11,13H2,1-2H3,(H,30,31)
InChIKeyNCXYCPHKIPJSIH-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.43
Rot. Bonds7

About 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71524954) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID71524954
Molecular FormulaC23H29FN4O5
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC Name1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(CC)C(=O)OCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1
InChIInChI=1S/C23H29FN4O5/c1-3-26(4-2)23(32)33-13-14-11-27(8-7-25-14)20-10-19-16(9-18(20)24)21(29)17(22(30)31)12-28(19)15-5-6-15/h9-10,12,14-15,25H,3-8,11,13H2,1-2H3,(H,30,31)
InChIKeyNCXYCPHKIPJSIH-UHFFFAOYSA-N
XLogP2.43
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363
1-cyclopropyl-6-fluoro-7-[3-(4-methylcyclohexyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 23313604
1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 23313611
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
7-[3-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10282893
7-[3-(3-aminocyclohexyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23313599
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14072056
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71524954) is 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN(CC)C(=O)OCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1.
What is the InChIKey of 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NCXYCPHKIPJSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5/c1-3-26(4-2)23(32)33-13-14-11-27(8-7-25-14)20-10-19-16(9-18(20)24)21(29)17(22(30)31)12-28(19)15-5-6-15/h9-10,12,14-15,25H,3-8,11,13H2,1-2H3,(H,30,31).
What are the key properties of 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[3-(diethylcarbamoyloxymethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71524954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).