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

C52H46BBrN8O8 — CID 159313100

IUPAC3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(-c1ccncc1)c(=O)n2Cc1ccccn1.COc1cc2c(cc1-c1c(C)noc1C)cc(Br)c(=O)n2Cc1ccccn1.OB(O)c1ccncc1
InChIInChI=1S/C26H22N4O3.C21H18BrN3O3.C5H6BNO2/c1-16-25(17(2)33-29-16)22-13-19-12-21(18-7-10-27-11-8-18)26(31)30(23(19)14-24(22)32-3)15-20-6-4-5-9-28-20;1-12-20(13(2)28-24-12)16-8-14-9-17(22)21(26)25(18(14)10-19(16)27-3)11-15-6-4-5-7-23-15;8-6(9)5-1-3-7-4-2-5/h4-14H,15H2,1-3H3;4-10H,11H2,1-3H3;1-4,8-9H
InChIKeyLCUIPCDIXXUSBC-UHFFFAOYSA-N
MW1001.70 g/mol
LogP8.04
Rot. Bonds10

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

3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid (PubChem CID 159313100) has the molecular formula C52H46BBrN8O8 and a molecular weight of 1001.70 g/mol. Its IUPAC name is 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid
PubChem CID159313100
Molecular FormulaC52H46BBrN8O8
Molecular Weight1001.70 g/mol
Exact Mass1000.27
IUPAC Name3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(-c1ccncc1)c(=O)n2Cc1ccccn1.COc1cc2c(cc1-c1c(C)noc1C)cc(Br)c(=O)n2Cc1ccccn1.OB(O)c1ccncc1
InChIInChI=1S/C26H22N4O3.C21H18BrN3O3.C5H6BNO2/c1-16-25(17(2)33-29-16)22-13-19-12-21(18-7-10-27-11-8-18)26(31)30(23(19)14-24(22)32-3)15-20-6-4-5-9-28-20;1-12-20(13(2)28-24-12)16-8-14-9-17(22)21(26)25(18(14)10-19(16)27-3)11-15-6-4-5-7-23-15;8-6(9)5-1-3-7-4-2-5/h4-14H,15H2,1-3H3;4-10H,11H2,1-3H3;1-4,8-9H
InChIKeyLCUIPCDIXXUSBC-UHFFFAOYSA-N
XLogP8.04
TPSA206.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.70
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Odm-207
CID 118224658
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-(fluoromethyl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 118224616
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-4-(trifluoromethyl)quinolin-2-one
CID 118224644
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]-7-methoxyquinolin-2-one
CID 118224690
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one
CID 118224696
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-[[5-(trifluoromethyl)pyridin-2-yl]methyl]quinolin-2-one
CID 118224751
7-[Bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 118224757
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[(3-fluoro-2-pyridinyl)methyl]-7-methoxyquinolin-2-one
CID 124144819
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluorophenyl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 124172652
6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 124172655
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-(3-fluoropyrrolidine-1-carbonyl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 124172683
3-(2,4-Difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 124172728

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid?
The IUPAC name of 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid (CID 159313100) is 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid.
What is the SMILES notation for 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid?
The canonical SMILES for 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid is COc1cc2c(cc1-c1c(C)noc1C)cc(-c1ccncc1)c(=O)n2Cc1ccccn1.COc1cc2c(cc1-c1c(C)noc1C)cc(Br)c(=O)n2Cc1ccccn1.OB(O)c1ccncc1.
What is the InChIKey of 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid?
The InChIKey is LCUIPCDIXXUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3.C21H18BrN3O3.C5H6BNO2/c1-16-25(17(2)33-29-16)22-13-19-12-21(18-7-10-27-11-8-18)26(31)30(23(19)14-24(22)32-3)15-20-6-4-5-9-28-20;1-12-20(13(2)28-24-12)16-8-14-9-17(22)21(26)25(18(14)10-19(16)27-3)11-15-6-4-5-7-23-15;8-6(9)5-1-3-7-4-2-5/h4-14H,15H2,1-3H3;4-10H,11H2,1-3H3;1-4,8-9H.
What are the key properties of 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid?
3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid has a molecular weight of 1001.70 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-pyridin-4-yl-1-(pyridin-2-ylmethyl)quinolin-2-one;pyridin-4-ylboronic acid is sourced from PubChem (CID 159313100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).