6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid

C21H20FN3O4 — CID 19783731

IUPAC6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCOc1ccc(-n2c(N3CCNCC3)c(C(=O)O)c(=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H20FN3O4/c1-29-15-5-3-14(4-6-15)25-17-7-2-13(22)12-16(17)19(26)18(21(27)28)20(25)24-10-8-23-9-11-24/h2-7,12,23H,8-11H2,1H3,(H,27,28)
InChIKeyFRHZOUPWLRXGMT-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.25
Rot. Bonds4

About 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid

6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 19783731) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID19783731
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCOc1ccc(-n2c(N3CCNCC3)c(C(=O)O)c(=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H20FN3O4/c1-29-15-5-3-14(4-6-15)25-17-7-2-13(22)12-16(17)19(26)18(21(27)28)20(25)24-10-8-23-9-11-24/h2-7,12,23H,8-11H2,1H3,(H,27,28)
InChIKeyFRHZOUPWLRXGMT-UHFFFAOYSA-N
XLogP2.25
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid (CID 19783731) is 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid is COc1ccc(-n2c(N3CCNCC3)c(C(=O)O)c(=O)c3cc(F)ccc32)cc1.
What is the InChIKey of 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is FRHZOUPWLRXGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-29-15-5-3-14(4-6-15)25-17-7-2-13(22)12-16(17)19(26)18(21(27)28)20(25)24-10-8-23-9-11-24/h2-7,12,23H,8-11H2,1H3,(H,27,28).
What are the key properties of 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid?
6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-methoxyphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 19783731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).