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

C21H16BrF2N3O3 — CID 118224757

IUPAC7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESCc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1OC(F)(F)Br
InChIInChI=1S/C21H16BrF2N3O3/c1-12-20(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/h3-10H,11H2,1-2H3
InChIKeyBSBWSUMJGPLAFP-UHFFFAOYSA-N
MW476.28 g/mol
LogP5.04
Rot. Bonds5

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

7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one (PubChem CID 118224757) has the molecular formula C21H16BrF2N3O3 and a molecular weight of 476.28 g/mol. Its IUPAC name is 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one
PubChem CID118224757
Molecular FormulaC21H16BrF2N3O3
Molecular Weight476.28 g/mol
Exact Mass475.03
IUPAC Name7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESCc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1OC(F)(F)Br
InChIInChI=1S/C21H16BrF2N3O3/c1-12-20(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/h3-10H,11H2,1-2H3
InChIKeyBSBWSUMJGPLAFP-UHFFFAOYSA-N
XLogP5.04
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one?
The IUPAC name of 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one (CID 118224757) is 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one.
What is the SMILES notation for 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one?
The canonical SMILES for 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one is Cc1noc(C)c1-c1cc2ccc(=O)n(Cc3ccccn3)c2cc1OC(F)(F)Br.
What is the InChIKey of 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one?
The InChIKey is BSBWSUMJGPLAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2N3O3/c1-12-20(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/h3-10H,11H2,1-2H3.
What are the key properties of 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one?
7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one has a molecular weight of 476.28 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo(difluoro)methoxy]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)quinolin-2-one is sourced from PubChem (CID 118224757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).