1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate

C17H18FN3O3 — CID 4011971

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IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate
SMILESO=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKeyMYSWGUAQZAJSOK-UHFFFAOYSA-N
MW331.35 g/mol
LogP-0.78
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate (PubChem CID 4011971) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate
PubChem CID4011971
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate
SMILESO=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKeyMYSWGUAQZAJSOK-UHFFFAOYSA-N
XLogP-0.78
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.78
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-piperazin-4-ium-1-ylquinoline-3-carboxylate?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate (CID 4011971) is 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate is O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate?
The InChIKey is MYSWGUAQZAJSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate?
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate has a molecular weight of 331.35 g/mol, XLogP of -0.78, 3 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-piperazin-4-ium-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 4011971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).