3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile

C21H19FN6O3 — CID 67889497

IUPAC3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
SMILESCOCCn1c(=O)c2c(-c3noc(C4CCCC4)n3)ncn2c2ccc(F)c(C#N)c21
InChIInChI=1S/C21H19FN6O3/c1-30-9-8-27-17-13(10-23)14(22)6-7-15(17)28-11-24-16(18(28)21(27)29)19-25-20(31-26-19)12-4-2-3-5-12/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyVIUDCZWAVQLJBK-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.01
Rot. Bonds5

About 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile

3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile (PubChem CID 67889497) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
PubChem CID67889497
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
SMILESCOCCn1c(=O)c2c(-c3noc(C4CCCC4)n3)ncn2c2ccc(F)c(C#N)c21
InChIInChI=1S/C21H19FN6O3/c1-30-9-8-27-17-13(10-23)14(22)6-7-15(17)28-11-24-16(18(28)21(27)29)19-25-20(31-26-19)12-4-2-3-5-12/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyVIUDCZWAVQLJBK-UHFFFAOYSA-N
XLogP3.01
TPSA111.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 56616607
3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methyloxolan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889268
7-fluoro-5-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-oxo-3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889767
7-fluoro-5-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[5-(2-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67888722
7-fluoro-5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889658
7-fluoro-5-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889189
7-chloro-5-(2-methoxyethyl)-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67887223
7-fluoro-5-(2-methoxyethyl)-3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxalin-4-one
CID 67887832
7-fluoro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-(2-morpholin-4-ylethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67888335
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-7-fluoro-4-oxo-5-(pyridin-2-ylmethyl)imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67888172
7-chloro-5-[2-(3-hydroxypiperidin-1-yl)ethyl]-4-oxo-3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889542
7-chloro-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxo-5-(oxolan-2-ylmethyl)imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67888260

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
The IUPAC name of 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile (CID 67889497) is 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
The canonical SMILES for 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile is COCCn1c(=O)c2c(-c3noc(C4CCCC4)n3)ncn2c2ccc(F)c(C#N)c21.
What is the InChIKey of 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
The InChIKey is VIUDCZWAVQLJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-30-9-8-27-17-13(10-23)14(22)6-7-15(17)28-11-24-16(18(28)21(27)29)19-25-20(31-26-19)12-4-2-3-5-12/h6-7,11-12H,2-5,8-9H2,1H3.
What are the key properties of 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile has a molecular weight of 422.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile is sourced from PubChem (CID 67889497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).