1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one

C63H50BrF5N8O9 — CID 158635111

IUPAC1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one
SMILESCc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccc3)c2cc1OC(F)(F)Br.Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1O.Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1OC(F)(F)F
InChIInChI=1S/C22H17BrF2N2O3.C21H16F3N3O3.C20H17N3O3/c1-13-21(14(2)30-26-13)17-10-16-8-9-20(28)27(12-15-6-4-3-5-7-15)18(16)11-19(17)29-22(23,24)25;1-12-20(13(2)30-26-12)16-9-14-6-7-19(28)27(11-15-5-3-4-8-25-15)17(14)10-18(16)29-21(22,23)24;1-12-20(13(2)26-22-12)16-9-14-6-7-19(25)23(17(14)10-18(16)24)11-15-5-3-4-8-21-15/h3-11H,12H2,1-2H3;3-10H,11H2,1-2H3;3-10,24H,11H2,1-2H3
InChIKeyHZRFCAFYIWCJBD-UHFFFAOYSA-N
MW1238.03 g/mol
LogP13.68
Rot. Bonds12

About 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one

1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one (PubChem CID 158635111) has the molecular formula C63H50BrF5N8O9 and a molecular weight of 1238.03 g/mol. Its IUPAC name is 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one.

Molecular Properties

Compound Name1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one
PubChem CID158635111
Molecular FormulaC63H50BrF5N8O9
Molecular Weight1238.03 g/mol
Exact Mass1236.28
IUPAC Name1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one
SMILESCc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccc3)c2cc1OC(F)(F)Br.Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1O.Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1OC(F)(F)F
InChIInChI=1S/C22H17BrF2N2O3.C21H16F3N3O3.C20H17N3O3/c1-13-21(14(2)30-26-13)17-10-16-8-9-20(28)27(12-15-6-4-3-5-7-15)18(16)11-19(17)29-22(23,24)25;1-12-20(13(2)30-26-12)16-9-14-6-7-19(28)27(11-15-5-3-4-8-25-15)17(14)10-18(16)29-21(22,23)24;1-12-20(13(2)26-22-12)16-9-14-6-7-19(25)23(17(14)10-18(16)24)11-15-5-3-4-8-21-15/h3-11H,12H2,1-2H3;3-10H,11H2,1-2H3;3-10,24H,11H2,1-2H3
InChIKeyHZRFCAFYIWCJBD-UHFFFAOYSA-N
XLogP13.68
TPSA208.56 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.03
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one with MolForge

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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)-3-(2,2,2-trifluoro-1-hydroxyethyl)quinolin-2-one
CID 118224629
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-(pyridin-2-ylmethyl)-7-(2,2,2-trifluoroethoxy)quinolin-2-one
CID 124137092
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-7-methoxy-1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)quinolin-2-one
CID 124137628
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)-7-methoxy-1-(pyridin-2-ylmethyl)-3-[2,2,2-trifluoro-1-(2-methylpropoxy)ethyl]quinolin-2-one
CID 124172644

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one?
The IUPAC name of 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one (CID 158635111) is 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one.
What is the SMILES notation for 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one?
The canonical SMILES for 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one is Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccc3)c2cc1OC(F)(F)Br.Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1O.Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1OC(F)(F)F.
What is the InChIKey of 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one?
The InChIKey is HZRFCAFYIWCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2O3.C21H16F3N3O3.C20H17N3O3/c1-13-21(14(2)30-26-13)17-10-16-8-9-20(28)27(12-15-6-4-3-5-7-15)18(16)11-19(17)29-22(23,24)25;1-12-20(13(2)30-26-12)16-9-14-6-7-19(28)27(11-15-5-3-4-8-25-15)17(14)10-18(16)29-21(22,23)24;1-12-20(13(2)26-22-12)16-9-14-6-7-19(25)23(17(14)10-18(16)24)11-15-5-3-4-8-21-15/h3-11H,12H2,1-2H3;3-10H,11H2,1-2H3;3-10,24H,11H2,1-2H3.
What are the key properties of 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one?
1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one has a molecular weight of 1238.03 g/mol, XLogP of 13.68, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-1-(pyridin-2-ylmethyl)quinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)-7-(trifluoromethoxy)quinolin-2-one is sourced from PubChem (CID 158635111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).