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

IUPAC2-[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
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(CC(=O)O)COC3)cc2)c(=O)n4C)c(F)n1
InChIInChI=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)
InChIKeyZFFFNLBFRCWLGR-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.83
Rot. Bonds6

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 Name2-[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 CID86267358
Molecular FormulaC28H23FN4O5
Molecular Weight514.51 g/mol
Exact Mass514.17
IUPAC Name2-[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
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(CC(=O)O)COC3)cc2)c(=O)n4C)c(F)n1
InChIInChI=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)
InChIKeyZFFFNLBFRCWLGR-UHFFFAOYSA-N
XLogP3.83
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).