3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile

C26H23FN4O2 — CID 134179832

IUPAC3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2ccc3ncc(C4=CC(F)=CC4)c(N4CCC(NO)CC4)c3c2)c1O
InChIInChI=1S/C26H23FN4O2/c27-19-6-4-16(12-19)23-15-29-24-7-5-17(21-3-1-2-18(14-28)26(21)32)13-22(24)25(23)31-10-8-20(30-33)9-11-31/h1-3,5-7,12-13,15,20,30,32-33H,4,8-11H2
InChIKeyOLXLGOXIKOLYOZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.07
Rot. Bonds4

About 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile

3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 134179832) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
PubChem CID134179832
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2ccc3ncc(C4=CC(F)=CC4)c(N4CCC(NO)CC4)c3c2)c1O
InChIInChI=1S/C26H23FN4O2/c27-19-6-4-16(12-19)23-15-29-24-7-5-17(21-3-1-2-18(14-28)26(21)32)13-22(24)25(23)31-10-8-20(30-33)9-11-31/h1-3,5-7,12-13,15,20,30,32-33H,4,8-11H2
InChIKeyOLXLGOXIKOLYOZ-UHFFFAOYSA-N
XLogP5.07
TPSA92.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
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,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
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
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
CID 134180097
1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane
CID 159225694

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile (CID 134179832) is 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile is N#Cc1cccc(-c2ccc3ncc(C4=CC(F)=CC4)c(N4CCC(NO)CC4)c3c2)c1O.
What is the InChIKey of 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is OLXLGOXIKOLYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c27-19-6-4-16(12-19)23-15-29-24-7-5-17(21-3-1-2-18(14-28)26(21)32)13-22(24)25(23)31-10-8-20(30-33)9-11-31/h1-3,5-7,12-13,15,20,30,32-33H,4,8-11H2.
What are the key properties of 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 442.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorocyclopenta-1,3-dien-1-yl)-4-[4-(hydroxyamino)piperidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 134179832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).