[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone

C22H24FN3O2+2 — CID 2138448

IUPAC[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c[nH+]c3ccc(F)cc3c2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H22FN3O2/c1-25-9-11-26(12-10-25)21-18-13-16(23)5-8-20(18)24-14-19(21)22(27)15-3-6-17(28-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3/p+2
InChIKeyRPEBFBWHPUOEQJ-UHFFFAOYSA-P
MW381.45 g/mol
LogP1.37
Rot. Bonds4

About [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone

[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 2138448) has the molecular formula C22H24FN3O2+2 and a molecular weight of 381.45 g/mol. Its IUPAC name is [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone
PubChem CID2138448
Molecular FormulaC22H24FN3O2+2
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c[nH+]c3ccc(F)cc3c2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H22FN3O2/c1-25-9-11-26(12-10-25)21-18-13-16(23)5-8-20(18)24-14-19(21)22(27)15-3-6-17(28-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3/p+2
InChIKeyRPEBFBWHPUOEQJ-UHFFFAOYSA-P
XLogP1.37
TPSA48.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone
CID 2138340
3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 7184485
[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 20882587
[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone
CID 2138558
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 110802471
(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693772
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
(3-fluorophenyl)-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanone
CID 6948315
(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-fluoro-3-(4-methoxybenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 2137960

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone (CID 2138448) is [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c[nH+]c3ccc(F)cc3c2N2CC[NH+](C)CC2)cc1.
What is the InChIKey of [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is RPEBFBWHPUOEQJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H22FN3O2/c1-25-9-11-26(12-10-25)21-18-13-16(23)5-8-20(18)24-14-19(21)22(27)15-3-6-17(28-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3/p+2.
What are the key properties of [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone?
[6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 381.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2138448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).