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

C22H21FN6O3 — CID 56616607

IUPAC3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
SMILESCOCC(C)n1c(=O)c2c(-c3noc(C4CCCC4)n3)ncn2c2ccc(F)c(C#N)c21
InChIInChI=1S/C22H21FN6O3/c1-12(10-31-2)29-18-14(9-24)15(23)7-8-16(18)28-11-25-17(19(28)22(29)30)20-26-21(32-27-20)13-5-3-4-6-13/h7-8,11-13H,3-6,10H2,1-2H3
InChIKeyKKSGVWJLRONLDC-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.57
Rot. Bonds5

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

3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile (PubChem CID 56616607) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
PubChem CID56616607
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
SMILESCOCC(C)n1c(=O)c2c(-c3noc(C4CCCC4)n3)ncn2c2ccc(F)c(C#N)c21
InChIInChI=1S/C22H21FN6O3/c1-12(10-31-2)29-18-14(9-24)15(23)7-8-16(18)28-11-25-17(19(28)22(29)30)20-26-21(32-27-20)13-5-3-4-6-13/h7-8,11-13H,3-6,10H2,1-2H3
InChIKeyKKSGVWJLRONLDC-UHFFFAOYSA-N
XLogP3.57
TPSA111.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.57
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-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889497
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-3-[5-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-3-yl]-5-(1-hydroxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 57039104
5-butan-2-yl-7-fluoro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67886988
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
5-butan-2-yl-6-fluoro-3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxalin-4-one
CID 57129804
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
7-chloro-5-(1-hydroxypropan-2-yl)-3-[5-(1-methoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67886792
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
6-fluoro-3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 67886168
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
The IUPAC name of 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) is 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
The canonical SMILES for 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile is COCC(C)n1c(=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-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
The InChIKey is KKSGVWJLRONLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-12(10-31-2)29-18-14(9-24)15(23)7-8-16(18)28-11-25-17(19(28)22(29)30)20-26-21(32-27-20)13-5-3-4-6-13/h7-8,11-13H,3-6,10H2,1-2H3.
What are the key properties of 3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile?
3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile has a molecular weight of 436.45 g/mol, XLogP of 3.57, 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-(1-methoxypropan-2-yl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile is sourced from PubChem (CID 56616607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).