1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone

C25H28FN3O — CID 129166337

IUPAC1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(C)C)C3)cc2n1
InChIInChI=1S/C25H28FN3O/c1-16(2)25-15-29(11-10-27-25)14-18-4-9-21-22(19-5-7-20(26)8-6-19)13-23(17(3)30)28-24(21)12-18/h4-9,12-13,16,25,27H,10-11,14-15H2,1-3H3
InChIKeySJTOOQKMSPCKJC-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone

1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone (PubChem CID 129166337) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
PubChem CID129166337
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(C)C)C3)cc2n1
InChIInChI=1S/C25H28FN3O/c1-16(2)25-15-29(11-10-27-25)14-18-4-9-21-22(19-5-7-20(26)8-6-19)13-23(17(3)30)28-24(21)12-18/h4-9,12-13,16,25,27H,10-11,14-15H2,1-3H3
InChIKeySJTOOQKMSPCKJC-UHFFFAOYSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone 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-(4-fluorophenyl)-7-[[(2S)-2-methylmorpholin-4-yl]methyl]quinolin-2-yl]ethanone
CID 129166317
1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone
CID 129166345
4-(4-fluorophenyl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
CID 71565884
1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64954315
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
CID 129166278
1-[(4-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64833210
4-(4-fluorophenyl)-7-[(1-oxo-1,2-thiazolidin-2-yl)methyl]quinoline-2-carboxamide
CID 130412132
3-propan-2-yl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 64831824
1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
CID 129166352
1-[(6-methyl-3-pyridinyl)methyl]-3-propan-2-ylpiperazine
CID 64952393
[4-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl acetate
CID 174462251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone (CID 129166337) is 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone is CC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(C)C)C3)cc2n1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
The InChIKey is SJTOOQKMSPCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-16(2)25-15-29(11-10-27-25)14-18-4-9-21-22(19-5-7-20(26)8-6-19)13-23(17(3)30)28-24(21)12-18/h4-9,12-13,16,25,27H,10-11,14-15H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone has a molecular weight of 405.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone is sourced from PubChem (CID 129166337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).