6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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

C45H39F3N6O8 — CID 157476725

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(C(O)C(F)(F)F)c(=O)n2Cc1ccccn1.COc1cc2c(cc1-c1c(C)noc1C)cc(C=O)c(=O)n2Cc1ccccn1
InChIInChI=1S/C23H20F3N3O4.C22H19N3O4/c1-12-20(13(2)33-28-12)16-8-14-9-17(21(30)23(24,25)26)22(31)29(18(14)10-19(16)32-3)11-15-6-4-5-7-27-15;1-13-21(14(2)29-24-13)18-9-15-8-16(12-26)22(27)25(19(15)10-20(18)28-3)11-17-6-4-5-7-23-17/h4-10,21,30H,11H2,1-3H3;4-10,12H,11H2,1-3H3
InChIKeyBVRHRVKYXCHPMD-UHFFFAOYSA-N
MW848.83 g/mol
LogP7.86
Rot. Bonds10

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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

6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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 (PubChem CID 157476725) has the molecular formula C45H39F3N6O8 and a molecular weight of 848.83 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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
PubChem CID157476725
Molecular FormulaC45H39F3N6O8
Molecular Weight848.83 g/mol
Exact Mass848.28
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(C(O)C(F)(F)F)c(=O)n2Cc1ccccn1.COc1cc2c(cc1-c1c(C)noc1C)cc(C=O)c(=O)n2Cc1ccccn1
InChIInChI=1S/C23H20F3N3O4.C22H19N3O4/c1-12-20(13(2)33-28-12)16-8-14-9-17(21(30)23(24,25)26)22(31)29(18(14)10-19(16)32-3)11-15-6-4-5-7-27-15;1-13-21(14(2)29-24-13)18-9-15-8-16(12-26)22(27)25(19(15)10-20(18)28-3)11-17-6-4-5-7-23-17/h4-10,21,30H,11H2,1-3H3;4-10,12H,11H2,1-3H3
InChIKeyBVRHRVKYXCHPMD-UHFFFAOYSA-N
XLogP7.86
TPSA177.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.83
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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 with MolForge

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Launch Full Analysis

Related Compounds

Odm-207
CID 118224658
[5-(4-Methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
CID 87392564
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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 157476725) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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 is COc1cc2c(cc1-c1c(C)noc1C)cc(C(O)C(F)(F)F)c(=O)n2Cc1ccccn1.COc1cc2c(cc1-c1c(C)noc1C)cc(C=O)c(=O)n2Cc1ccccn1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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?
The InChIKey is BVRHRVKYXCHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4.C22H19N3O4/c1-12-20(13(2)33-28-12)16-8-14-9-17(21(30)23(24,25)26)22(31)29(18(14)10-19(16)32-3)11-15-6-4-5-7-27-15;1-13-21(14(2)29-24-13)18-9-15-8-16(12-26)22(27)25(19(15)10-20(18)28-3)11-17-6-4-5-7-23-17/h4-10,21,30H,11H2,1-3H3;4-10,12H,11H2,1-3H3.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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 has a molecular weight of 848.83 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxo-1-(pyridin-2-ylmethyl)quinoline-3-carbaldehyde;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 is sourced from PubChem (CID 157476725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).