1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid

C22H26FN3O4 — CID 45337827

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C22H26FN3O4/c1-2-3-4-20(27)25-9-7-24(8-10-25)19-12-18-15(11-17(19)23)21(28)16(22(29)30)13-26(18)14-5-6-14/h11-14H,2-10H2,1H3,(H,29,30)
InChIKeyJGFWVBCTMLWNBG-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.01
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 45337827) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID45337827
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C22H26FN3O4/c1-2-3-4-20(27)25-9-7-24(8-10-25)19-12-18-15(11-17(19)23)21(28)16(22(29)30)13-26(18)14-5-6-14/h11-14H,2-10H2,1H3,(H,29,30)
InChIKeyJGFWVBCTMLWNBG-UHFFFAOYSA-N
XLogP3.01
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 45337827) is 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid is CCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is JGFWVBCTMLWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-2-3-4-20(27)25-9-7-24(8-10-25)19-12-18-15(11-17(19)23)21(28)16(22(29)30)13-26(18)14-5-6-14/h11-14H,2-10H2,1H3,(H,29,30).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pentanoylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 45337827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).