6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide

C44H45BBrIN6O8 — CID 165073081

About 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide

6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide (PubChem CID 165073081) has the molecular formula C44H45BBrIN6O8 and a molecular weight of 1003.50 g/mol. Its IUPAC name is 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide.

Molecular Properties

• Compound Name: 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide
• PubChem CID: 165073081
• Molecular Formula: C44H45BBrIN6O8
• Molecular Weight: 1003.50 g/mol
• Exact Mass: 1002.16
• IUPAC Name: 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)cc(C)c(=O)n2Cc1ccccn1.COc1cc2c(cc1Br)cc(C)c(=O)n2Cc1ccccn1.Cc1noc(C)c1B(O)O.I
• InChI: InChI=1S/C22H21N3O3.C17H15BrN2O2.C5H8BNO3.HI/c1-13-9-16-10-18(21-14(2)24-28-15(21)3)20(27-4)11-19(16)25(22(13)26)12-17-7-5-6-8-23-17;1-11-7-12-8-14(18)16(22-2)9-15(12)20(17(11)21)10-13-5-3-4-6-19-13;1-3-5(6(8)9)4(2)10-7-3;/h5-11H,12H2,1-4H3;3-9H,10H2,1-2H3;8-9H,1-2H3;1H
• InChIKey: CMERJLJOICWFNA-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 180.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.50
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide?

The IUPAC name of 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide (CID 165073081) is 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide.

What is the SMILES notation for 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide?

The canonical SMILES for 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide is COc1cc2c(cc1-c1c(C)noc1C)cc(C)c(=O)n2Cc1ccccn1.COc1cc2c(cc1Br)cc(C)c(=O)n2Cc1ccccn1.Cc1noc(C)c1B(O)O.I.

What is the InChIKey of 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide?

The InChIKey is CMERJLJOICWFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C17H15BrN2O2.C5H8BNO3.HI/c1-13-9-16-10-18(21-14(2)24-28-15(21)3)20(27-4)11-19(16)25(22(13)26)12-17-7-5-6-8-23-17;1-11-7-12-8-14(18)16(22-2)9-15(12)20(17(11)21)10-13-5-3-4-6-19-13;1-3-5(6(8)9)4(2)10-7-3;/h5-11H,12H2,1-4H3;3-9H,10H2,1-2H3;8-9H,1-2H3;1H.

What are the key properties of 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide?

6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide has a molecular weight of 1003.50 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one;hydroiodide is sourced from PubChem (CID 165073081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).