1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one

C25H26FN3O2 — CID 163450120

IUPAC1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one
SMILESCCn1cc(/C=C/C(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c1-3-28-17-19(9-10-24(30)18-7-5-4-6-8-18)25(31)20-15-21(26)23(16-22(20)28)29-13-11-27(2)12-14-29/h4-10,15-17H,3,11-14H2,1-2H3/b10-9+
InChIKeyBFWOVNIGGUKPBF-MDZDMXLPSA-N
MW419.50 g/mol
LogP3.81
Rot. Bonds5

About 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one

1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one (PubChem CID 163450120) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one
PubChem CID163450120
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one
SMILESCCn1cc(/C=C/C(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c1-3-28-17-19(9-10-24(30)18-7-5-4-6-8-18)25(31)20-15-21(26)23(16-22(20)28)29-13-11-27(2)12-14-29/h4-10,15-17H,3,11-14H2,1-2H3/b10-9+
InChIKeyBFWOVNIGGUKPBF-MDZDMXLPSA-N
XLogP3.81
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
CID 175127626
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 23210440
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride
CID 71656793

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one?
The IUPAC name of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one (CID 163450120) is 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one.
What is the SMILES notation for 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one?
The canonical SMILES for 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one is CCn1cc(/C=C/C(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one?
The InChIKey is BFWOVNIGGUKPBF-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-3-28-17-19(9-10-24(30)18-7-5-4-6-8-18)25(31)20-15-21(26)23(16-22(20)28)29-13-11-27(2)12-14-29/h4-10,15-17H,3,11-14H2,1-2H3/b10-9+.
What are the key properties of 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one?
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one has a molecular weight of 419.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one is sourced from PubChem (CID 163450120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).