2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid

C28H23FN4O5 — CID 86267358

About 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid (PubChem CID 86267358) has the molecular formula C28H23FN4O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid
• PubChem CID: 86267358
• Molecular Formula: C28H23FN4O5
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid
• SMILES: COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(CC(=O)O)COC3)cc2)c(=O)n4C)c(F)n1
• InChI: InChI=1S/C28H23FN4O5/c1-32-22-13-30-21-9-3-16(19-8-10-23(37-2)31-26(19)29)11-20(21)25(22)33(27(32)36)18-6-4-17(5-7-18)28(12-24(34)35)14-38-15-28/h3-11,13H,12,14-15H2,1-2H3,(H,34,35)
• InChIKey: ZFFFNLBFRCWLGR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 108.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid?

The IUPAC name of 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid (CID 86267358) is 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid?

The canonical SMILES for 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(CC(=O)O)COC3)cc2)c(=O)n4C)c(F)n1.

What is the InChIKey of 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid?

The InChIKey is ZFFFNLBFRCWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O5/c1-32-22-13-30-21-9-3-16(19-8-10-23(37-2)31-26(19)29)11-20(21)25(22)33(27(32)36)18-6-4-17(5-7-18)28(12-24(34)35)14-38-15-28/h3-11,13H,12,14-15H2,1-2H3,(H,34,35).

What are the key properties of 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid?

2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 514.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[8-(2-fluoro-6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 86267358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).