6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H17ClFN5O — CID 168856778

IUPAC6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4cc(Cl)c(=O)[nH]c4c3F)CC2)nc1
InChIInChI=1S/C20H17ClFN5O/c21-16-9-14-2-3-15(18(22)19(14)25-20(16)28)12-26-5-7-27(8-6-26)17-4-1-13(10-23)11-24-17/h1-4,9,11H,5-8,12H2,(H,25,28)
InChIKeyNNEGVQJNUMZPCI-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.91
Rot. Bonds3

About 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 168856778) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID168856778
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4cc(Cl)c(=O)[nH]c4c3F)CC2)nc1
InChIInChI=1S/C20H17ClFN5O/c21-16-9-14-2-3-15(18(22)19(14)25-20(16)28)12-26-5-7-27(8-6-26)17-4-1-13(10-23)11-24-17/h1-4,9,11H,5-8,12H2,(H,25,28)
InChIKeyNNEGVQJNUMZPCI-UHFFFAOYSA-N
XLogP2.91
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169110463
8-fluoro-3-methyl-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 172553427
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
6-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856729
6-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 47068773
6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
CID 168995312
6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168995318
6-[4-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856773
6-[4-[(2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
CID 168995309
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 141124570
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 18133063

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 168856778) is 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(Cc3ccc4cc(Cl)c(=O)[nH]c4c3F)CC2)nc1.
What is the InChIKey of 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NNEGVQJNUMZPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c21-16-9-14-2-3-15(18(22)19(14)25-20(16)28)12-26-5-7-27(8-6-26)17-4-1-13(10-23)11-24-17/h1-4,9,11H,5-8,12H2,(H,25,28).
What are the key properties of 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 397.84 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 168856778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).