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

C22H22FN7O4 — CID 67888335

About 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

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 (PubChem CID 67888335) has the molecular formula C22H22FN7O4 and a molecular weight of 467.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67888335
• Molecular Formula: C22H22FN7O4
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.17
• IUPAC Name: 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
• SMILES: CC(CO)c1nc(-c2ncn3c2c(=O)n(CCN2CCOCC2)c2c(C#N)c(F)ccc23)no1
• InChI: InChI=1S/C22H22FN7O4/c1-13(11-31)21-26-20(27-34-21)17-19-22(32)29(5-4-28-6-8-33-9-7-28)18-14(10-24)15(23)2-3-16(18)30(19)12-25-17/h2-3,12-13,31H,4-9,11H2,1H3
• InChIKey: CUIAMSDGRZRJAX-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 134.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(CO)c1nc(-c2ncn3c2c(=O)n(CCN2CCOCC2)c2c(C#N)c(F)ccc23)no1.

What is the InChIKey of 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?

The InChIKey is CUIAMSDGRZRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O4/c1-13(11-31)21-26-20(27-34-21)17-19-22(32)29(5-4-28-6-8-33-9-7-28)18-14(10-24)15(23)2-3-16(18)30(19)12-25-17/h2-3,12-13,31H,4-9,11H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 467.46 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67888335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).