1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one

C25H22ClF2N3O3 — CID 149070744

IUPAC1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
SMILESC=CC(=O)Cc1cnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc2c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H22ClF2N3O3/c1-3-16(33)11-15-13-29-24-17(25(15)31-9-7-30(8-10-31)14(2)32)12-18(26)21(23(24)28)22-19(27)5-4-6-20(22)34/h3-6,12-13,34H,1,7-11H2,2H3
InChIKeyQNSYWEQZLBPQCQ-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.51
Rot. Bonds5

About 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one

1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one (PubChem CID 149070744) has the molecular formula C25H22ClF2N3O3 and a molecular weight of 485.92 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
PubChem CID149070744
Molecular FormulaC25H22ClF2N3O3
Molecular Weight485.92 g/mol
Exact Mass485.13
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one
SMILESC=CC(=O)Cc1cnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc2c1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H22ClF2N3O3/c1-3-16(33)11-15-13-29-24-17(25(15)31-9-7-30(8-10-31)14(2)32)12-18(26)21(23(24)28)22-19(27)5-4-6-20(22)34/h3-6,12-13,34H,1,7-11H2,2H3
InChIKeyQNSYWEQZLBPQCQ-UHFFFAOYSA-N
XLogP4.51
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
1-[4-[7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-3-methylidene-4H-pyrano[2,3-b]quinolin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 160605023
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082257
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1-oxo-3,4-dihydrobenzo[b][1,6]naphthyridin-10-yl]piperazine-1-carboxylic acid
CID 137147977
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one (CID 149070744) is 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one is C=CC(=O)Cc1cnc2c(F)c(-c3c(O)cccc3F)c(Cl)cc2c1N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one?
The InChIKey is QNSYWEQZLBPQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O3/c1-3-16(33)11-15-13-29-24-17(25(15)31-9-7-30(8-10-31)14(2)32)12-18(26)21(23(24)28)22-19(27)5-4-6-20(22)34/h3-6,12-13,34H,1,7-11H2,2H3.
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one?
1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one has a molecular weight of 485.92 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 149070744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).