1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one

C21H18BrN3O3 — CID 135203458

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(Cc3ccc(Br)cn3)c2c1-c1c(C)noc1C
InChIInChI=1S/C21H18BrN3O3/c1-12-19(13(2)28-24-12)20-17(27-3)8-4-14-5-9-18(26)25(21(14)20)11-16-7-6-15(22)10-23-16/h4-10H,11H2,1-3H3
InChIKeyWUBMQKJCTSCDRS-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.49
Rot. Bonds4

About 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one

1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one (PubChem CID 135203458) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
PubChem CID135203458
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(Cc3ccc(Br)cn3)c2c1-c1c(C)noc1C
InChIInChI=1S/C21H18BrN3O3/c1-12-19(13(2)28-24-12)20-17(27-3)8-4-14-5-9-18(26)25(21(14)20)11-16-7-6-15(22)10-23-16/h4-10H,11H2,1-3H3
InChIKeyWUBMQKJCTSCDRS-UHFFFAOYSA-N
XLogP4.49
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one (CID 135203458) is 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one is COc1ccc2ccc(=O)n(Cc3ccc(Br)cn3)c2c1-c1c(C)noc1C.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The InChIKey is WUBMQKJCTSCDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-12-19(13(2)28-24-12)20-17(27-3)8-4-14-5-9-18(26)25(21(14)20)11-16-7-6-15(22)10-23-16/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one has a molecular weight of 440.30 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one is sourced from PubChem (CID 135203458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).