1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid

C22H27FN4O3 — CID 58593096

IUPAC1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(N3CCNCC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C22H27FN4O3/c1-13-19-16(14-2-3-14)10-17(22(29)30)21(28)27(19)12-18(23)20(13)26-7-4-15(11-26)25-8-5-24-6-9-25/h10,12,14-15,24H,2-9,11H2,1H3,(H,29,30)
InChIKeyQSPFIENCCZMZKX-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.81
Rot. Bonds4

About 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid (PubChem CID 58593096) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
PubChem CID58593096
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(N3CCNCC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C22H27FN4O3/c1-13-19-16(14-2-3-14)10-17(22(29)30)21(28)27(19)12-18(23)20(13)26-7-4-15(11-26)25-8-5-24-6-9-25/h10,12,14-15,24H,2-9,11H2,1H3,(H,29,30)
InChIKeyQSPFIENCCZMZKX-UHFFFAOYSA-N
XLogP1.81
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid (CID 58593096) is 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid is Cc1c(N2CCC(N3CCNCC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid?
The InChIKey is QSPFIENCCZMZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-13-19-16(14-2-3-14)10-17(22(29)30)21(28)27(19)12-18(23)20(13)26-7-4-15(11-26)25-8-5-24-6-9-25/h10,12,14-15,24H,2-9,11H2,1H3,(H,29,30).
What are the key properties of 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid is sourced from PubChem (CID 58593096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).