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

C21H19ClN6O4 — CID 67889759

About 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

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 (PubChem CID 67889759) has the molecular formula C21H19ClN6O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67889759
• Molecular Formula: C21H19ClN6O4
• Molecular Weight: 454.87 g/mol
• Exact Mass: 454.12
• IUPAC Name: 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
• SMILES: CC(CO)c1nc(-c2ncn3c2c(=O)n(CC2CCCO2)c2c(C#N)c(Cl)ccc23)no1
• InChI: InChI=1S/C21H19ClN6O4/c1-11(9-29)20-25-19(26-32-20)16-18-21(30)27(8-12-3-2-6-31-12)17-13(7-23)14(22)4-5-15(17)28(18)10-24-16/h4-5,10-12,29H,2-3,6,8-9H2,1H3
• InChIKey: UHZLEAZLCZXFEF-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 131.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.87
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(CO)c1nc(-c2ncn3c2c(=O)n(CC2CCCO2)c2c(C#N)c(Cl)ccc23)no1.

What is the InChIKey of 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?

The InChIKey is UHZLEAZLCZXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4/c1-11(9-29)20-25-19(26-32-20)16-18-21(30)27(8-12-3-2-6-31-12)17-13(7-23)14(22)4-5-15(17)28(18)10-24-16/h4-5,10-12,29H,2-3,6,8-9H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 454.87 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67889759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).