5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile

C20H21FN2O — CID 175207339

IUPAC5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile
SMILESN#CCC(=O)C(CC1CCCCC1)c1ccnc2ccc(F)cc12
InChIInChI=1S/C20H21FN2O/c21-15-6-7-19-17(13-15)16(9-11-23-19)18(20(24)8-10-22)12-14-4-2-1-3-5-14/h6-7,9,11,13-14,18H,1-5,8,12H2
InChIKeyFWBFTLPYQTZQGQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.91
Rot. Bonds5

About 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile

5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile (PubChem CID 175207339) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile
PubChem CID175207339
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile
SMILESN#CCC(=O)C(CC1CCCCC1)c1ccnc2ccc(F)cc12
InChIInChI=1S/C20H21FN2O/c21-15-6-7-19-17(13-15)16(9-11-23-19)18(20(24)8-10-22)12-14-4-2-1-3-5-14/h6-7,9,11,13-14,18H,1-5,8,12H2
InChIKeyFWBFTLPYQTZQGQ-UHFFFAOYSA-N
XLogP4.91
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-6-fluoroquinazolin-4-one
CID 123598235
ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
CID 142471221
6-fluoro-4-propan-2-ylquinoline
CID 83527062
2-(6-fluoroquinolin-4-yl)sulfanylacetonitrile
CID 43840498
1-(6-fluoroquinolin-4-yl)piperidine-2-carboxylic acid
CID 71563717
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-amine;hydrochloride
CID 168891038
2-cyano-N-[(R)-cyclopentyl-(2,4-difluorophenyl)methyl]acetamide
CID 99855980
2-cyano-N-[(S)-cyclopentyl-(2,4-difluorophenyl)methyl]acetamide
CID 99855981
3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123725788
2-[1-(6-fluoroquinolin-4-yl)piperidin-4-yl]acetic acid
CID 121318145
(2R)-4-cyclopentyl-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile
CID 96565445
N-benzyl-4-chlorobenzamide;4-cyclohexyl-6-fluoroquinoline
CID 145397632

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile?
The IUPAC name of 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile (CID 175207339) is 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile.
What is the SMILES notation for 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile?
The canonical SMILES for 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile is N#CCC(=O)C(CC1CCCCC1)c1ccnc2ccc(F)cc12.
What is the InChIKey of 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile?
The InChIKey is FWBFTLPYQTZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-15-6-7-19-17(13-15)16(9-11-23-19)18(20(24)8-10-22)12-14-4-2-1-3-5-14/h6-7,9,11,13-14,18H,1-5,8,12H2.
What are the key properties of 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile?
5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile has a molecular weight of 324.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(6-fluoroquinolin-4-yl)-3-oxopentanenitrile is sourced from PubChem (CID 175207339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).