3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile

C27H23FN4O — CID 176911248

IUPAC3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCNCC2)c1
InChIInChI=1S/C27H23FN4O/c1-17-11-20(13-21(28)12-17)24-16-31-25-6-5-18(22-4-2-3-19(15-29)27(22)33)14-23(25)26(24)32-9-7-30-8-10-32/h2-6,11-14,16,30,33H,7-10H2,1H3
InChIKeyAVPHDLFELGNFIG-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.00
Rot. Bonds3

About 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile

3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 176911248) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
PubChem CID176911248
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCNCC2)c1
InChIInChI=1S/C27H23FN4O/c1-17-11-20(13-21(28)12-17)24-16-31-25-6-5-18(22-4-2-3-19(15-29)27(22)33)14-23(25)26(24)32-9-7-30-8-10-32/h2-6,11-14,16,30,33H,7-10H2,1H3
InChIKeyAVPHDLFELGNFIG-UHFFFAOYSA-N
XLogP5.00
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 146676561
3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836985
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
CID 140837190
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
3-[4-[(3R,4R)-4-amino-3-(2-hydroxyethoxy)piperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837172
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 134179832

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile (CID 176911248) is 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCNCC2)c1.
What is the InChIKey of 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is AVPHDLFELGNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-17-11-20(13-21(28)12-17)24-16-31-25-6-5-18(22-4-2-3-19(15-29)27(22)33)14-23(25)26(24)32-9-7-30-8-10-32/h2-6,11-14,16,30,33H,7-10H2,1H3.
What are the key properties of 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile?
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 438.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 176911248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).