4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

C29H26F4N4O3 — CID 70664300

About 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 70664300) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 70664300
• Molecular Formula: C29H26F4N4O3
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.19
• IUPAC Name: 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(Cc3cc(F)cc(C(F)(F)F)c3)c12
• InChI: InChI=1S/C29H26F4N4O3/c1-15-26(16(2)40-36-15)22-11-23-21(12-25(22)38-3)27-24(13-34-23)35-28(18-4-6-39-7-5-18)37(27)14-17-8-19(29(31,32)33)10-20(30)9-17/h8-13,18H,4-7,14H2,1-3H3
• InChIKey: UEFLFGZPGIYWFJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 75.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole (CID 70664300) is 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(Cc3cc(F)cc(C(F)(F)F)c3)c12.

What is the InChIKey of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is UEFLFGZPGIYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-15-26(16(2)40-36-15)22-11-23-21(12-25(22)38-3)27-24(13-34-23)35-28(18-4-6-39-7-5-18)37(27)14-17-8-19(29(31,32)33)10-20(30)9-17/h8-13,18H,4-7,14H2,1-3H3.

What are the key properties of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 554.54 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 70664300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).