1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone

C21H25FN3O+ — CID 8704149

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCCc2ccccc21
InChIInChI=1S/C21H24FN3O/c22-18-7-9-19(10-8-18)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-10H,3,5,11-16H2/p+1
InChIKeyJJWILMKZOXLCAV-UHFFFAOYSA-O
MW354.45 g/mol
LogP1.51
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 8704149) has the molecular formula C21H25FN3O+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID8704149
Molecular FormulaC21H25FN3O+
Molecular Weight354.45 g/mol
Exact Mass354.20
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCCc2ccccc21
InChIInChI=1S/C21H24FN3O/c22-18-7-9-19(10-8-18)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-10H,3,5,11-16H2/p+1
InChIKeyJJWILMKZOXLCAV-UHFFFAOYSA-O
XLogP1.51
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719140
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-piperidin-1-ylanilino)ethanone
CID 109007340
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
CID 2351757
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104888
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110370861
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1443725
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone (CID 8704149) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is JJWILMKZOXLCAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O/c22-18-7-9-19(10-8-18)24-14-12-23(13-15-24)16-21(26)25-11-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-10H,3,5,11-16H2/p+1.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8704149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).