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

C22H21ClN6O4 — CID 67888260

IUPAC7-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
SMILESCOCC(C)c1nc(-c2ncn3c2c(=O)n(CC2CCCO2)c2c(C#N)c(Cl)ccc23)no1
InChIInChI=1S/C22H21ClN6O4/c1-12(10-31-2)21-26-20(27-33-21)17-19-22(30)28(9-13-4-3-7-32-13)18-14(8-24)15(23)5-6-16(18)29(19)11-25-17/h5-6,11-13H,3-4,7,9-10H2,1-2H3
InChIKeyUXQBQKUOUPDFSR-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.15
Rot. Bonds6

About 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

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 (PubChem CID 67888260) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID67888260
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name7-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
SMILESCOCC(C)c1nc(-c2ncn3c2c(=O)n(CC2CCCO2)c2c(C#N)c(Cl)ccc23)no1
InChIInChI=1S/C22H21ClN6O4/c1-12(10-31-2)21-26-20(27-33-21)17-19-22(30)28(9-13-4-3-7-32-13)18-14(8-24)15(23)5-6-16(18)29(19)11-25-17/h5-6,11-13H,3-4,7,9-10H2,1-2H3
InChIKeyUXQBQKUOUPDFSR-UHFFFAOYSA-N
XLogP3.15
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-chloro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxo-5-(oxolan-2-ylmethyl)imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889759
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-chloro-3-[5-(1-methoxycyclopentyl)-1,2,4-oxadiazol-3-yl]-4-oxo-5-(oxolan-2-ylmethyl)imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67887036
7-chloro-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 67886701
7-chloro-3-[3-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-5-propan-2-ylimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67886003
5-butan-2-yl-6-chloro-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxalin-4-one
CID 67887047
5-(2-methoxyethyl)-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxalin-4-one
CID 67886449
6-chloro-3-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]-5-(oxolan-2-ylmethyl)imidazo[1,5-a]quinoxalin-4-one
CID 67887304
3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7-fluoro-5-(2-methoxyethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889497
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
7-chloro-5-(2-morpholin-4-ylethyl)-4-oxo-3-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889132
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)c1nc(-c2ncn3c2c(=O)n(CC2CCCO2)c2c(C#N)c(Cl)ccc23)no1.
What is the InChIKey of 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?
The InChIKey is UXQBQKUOUPDFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-12(10-31-2)21-26-20(27-33-21)17-19-22(30)28(9-13-4-3-7-32-13)18-14(8-24)15(23)5-6-16(18)29(19)11-25-17/h5-6,11-13H,3-4,7,9-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 468.90 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67888260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).