1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde

C18H20FN3O2 — CID 54289328

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cn(C2CC2)c2cc(CN3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C18H20FN3O2/c19-16-8-15-17(7-12(16)9-21-5-3-20-4-6-21)22(14-1-2-14)10-13(11-23)18(15)24/h7-8,10-11,14,20H,1-6,9H2
InChIKeyRWJVFKRMADHVMB-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.69
Rot. Bonds4

About 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde

1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde (PubChem CID 54289328) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
PubChem CID54289328
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cn(C2CC2)c2cc(CN3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C18H20FN3O2/c19-16-8-15-17(7-12(16)9-21-5-3-20-4-6-21)22(14-1-2-14)10-13(11-23)18(15)24/h7-8,10-11,14,20H,1-6,9H2
InChIKeyRWJVFKRMADHVMB-UHFFFAOYSA-N
XLogP1.69
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486802
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486806
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde
CID 54387388
1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 163746100
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 123889244
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
CID 105479101
[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneazanium
CID 147005607
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde (CID 54289328) is 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde is O=Cc1cn(C2CC2)c2cc(CN3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde?
The InChIKey is RWJVFKRMADHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-16-8-15-17(7-12(16)9-21-5-3-20-4-6-21)22(14-1-2-14)10-13(11-23)18(15)24/h7-8,10-11,14,20H,1-6,9H2.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde?
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde has a molecular weight of 329.38 g/mol, XLogP of 1.69, 4 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-1-ylmethyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 54289328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).