7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one

C26H25F2N3O3 — CID 175127626

IUPAC7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
SMILESCCn1cc(C(=O)C=Cc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C26H25F2N3O3/c1-3-29-16-21(25(33)9-6-18-4-7-19(27)8-5-18)26(34)20-14-22(28)24(15-23(20)29)31-12-10-30(11-13-31)17(2)32/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyRJUCLSXKEBGOLV-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.86
Rot. Bonds5

About 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one

7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one (PubChem CID 175127626) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
PubChem CID175127626
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
SMILESCCn1cc(C(=O)C=Cc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C26H25F2N3O3/c1-3-29-16-21(25(33)9-6-18-4-7-19(27)8-5-18)26(34)20-14-22(28)24(15-23(20)29)31-12-10-30(11-13-31)17(2)32/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyRJUCLSXKEBGOLV-UHFFFAOYSA-N
XLogP3.86
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175354856
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one
CID 175201729
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
CID 175030306
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 138393228
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
7-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-methylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 2449683
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(3-pyridin-3-ylprop-2-enoyl)quinolin-4-one
CID 175202206
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one (CID 175127626) is 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one is CCn1cc(C(=O)C=Cc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one?
The InChIKey is RJUCLSXKEBGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-3-29-16-21(25(33)9-6-18-4-7-19(27)8-5-18)26(34)20-14-22(28)24(15-23(20)29)31-12-10-30(11-13-31)17(2)32/h4-9,14-16H,3,10-13H2,1-2H3.
What are the key properties of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one?
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one has a molecular weight of 465.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one is sourced from PubChem (CID 175127626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).