4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

C26H28F4N4O3 — CID 122446098

About 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122446098) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 122446098
• Molecular Formula: C26H28F4N4O3
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.21
• IUPAC Name: 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCC(F)(F)CC3)n([C@H](C)COC(F)F)c12
• InChI: InChI=1S/C26H28F4N4O3/c1-13(12-36-25(27)28)34-23-17-10-21(35-4)18(22-14(2)33-37-15(22)3)9-19(17)31-11-20(23)32-24(34)16-5-7-26(29,30)8-6-16/h9-11,13,16,25H,5-8,12H2,1-4H3/t13-/m1/s1
• InChIKey: JQVYGCACFJQMMI-CYBMUJFWSA-N
• XLogP: 6.96
• TPSA: 75.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (CID 122446098) is 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCC(F)(F)CC3)n([C@H](C)COC(F)F)c12.

What is the InChIKey of 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is JQVYGCACFJQMMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H28F4N4O3/c1-13(12-36-25(27)28)34-23-17-10-21(35-4)18(22-14(2)33-37-15(22)3)9-19(17)31-11-20(23)32-24(34)16-5-7-26(29,30)8-6-16/h9-11,13,16,25H,5-8,12H2,1-4H3/t13-/m1/s1.

What are the key properties of 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 520.53 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4,4-difluorocyclohexyl)-1-[(2R)-1-(difluoromethoxy)propan-2-yl]-8-methoxyimidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122446098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).