1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate

C19H22FN3O3 — CID 6957639

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IUPAC1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1
InChIInChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
InChIKeySPFYMRJSYKOXGV-UHFFFAOYSA-N
MW359.40 g/mol
LogP-0.44
Rot. Bonds4

About 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate

1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 6957639) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID6957639
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1
InChIInChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
InChIKeySPFYMRJSYKOXGV-UHFFFAOYSA-N
XLogP-0.44
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2764
Norfloxacin
CID 4539
Enrofloxacin
CID 71188
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Fleroxacin
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Danofloxacin
CID 71335
Lomefloxacin
CID 3948
Pefloxacin
CID 51081
Sparfloxacin
CID 60464
Pefloxacin Mesylate
CID 119525
Ciprofloxacin hydrochloride monohydrate
CID 62998
Temafloxacin
CID 60021

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate (CID 6957639) is 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate is CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is SPFYMRJSYKOXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26).
What are the key properties of 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate?
1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 6957639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).