[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride

C26H23ClFN3O — CID 126851117

IUPAC[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H22FN3O.ClH/c27-20-11-12-24-22(17-20)25(23(18-28-24)26(31)19-7-3-1-4-8-19)30-15-13-29(14-16-30)21-9-5-2-6-10-21;/h1-12,17-18H,13-16H2;1H
InChIKeyYMVGQXAPOIVMEJ-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.35
Rot. Bonds4

About [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride

[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride (PubChem CID 126851117) has the molecular formula C26H23ClFN3O and a molecular weight of 447.94 g/mol. Its IUPAC name is [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride
PubChem CID126851117
Molecular FormulaC26H23ClFN3O
Molecular Weight447.94 g/mol
Exact Mass447.15
IUPAC Name[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H22FN3O.ClH/c27-20-11-12-24-22(17-20)25(23(18-28-24)26(31)19-7-3-1-4-8-19)30-15-13-29(14-16-30)21-9-5-2-6-10-21;/h1-12,17-18H,13-16H2;1H
InChIKeyYMVGQXAPOIVMEJ-UHFFFAOYSA-N
XLogP5.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 20882587
[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
[9-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-phenylmethanone;hydrochloride
CID 126851124
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 142581622
1-[6-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-4-yl]piperidine-4-carboxamide
CID 53333806
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
ethyl 6-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]quinoline-3-carboxylate
CID 133388780
3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
CID 20882619
(4-chloro-6-fluoroquinolin-3-yl)-morpholin-4-ylmethanone
CID 83290736

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride (CID 126851117) is [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride is Cl.O=C(c1ccccc1)c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2)CC1.
What is the InChIKey of [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride?
The InChIKey is YMVGQXAPOIVMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O.ClH/c27-20-11-12-24-22(17-20)25(23(18-28-24)26(31)19-7-3-1-4-8-19)30-15-13-29(14-16-30)21-9-5-2-6-10-21;/h1-12,17-18H,13-16H2;1H.
What are the key properties of [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride?
[6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride has a molecular weight of 447.94 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(4-phenylpiperazin-1-yl)quinolin-3-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 126851117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).