1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one

C22H20FN3O2 — CID 86675530

IUPAC1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(=O)cc(C)n(Cc3cccc(F)c3N)c2c1
InChIInChI=1S/C22H20FN3O2/c1-12-9-20(27)17-8-7-15(21-13(2)25-28-14(21)3)10-19(17)26(12)11-16-5-4-6-18(23)22(16)24/h4-10H,11,24H2,1-3H3
InChIKeyJASYZABDKWVMNO-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.35
Rot. Bonds3

About 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one

1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one (PubChem CID 86675530) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one.

Molecular Properties

Compound Name1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one
PubChem CID86675530
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(=O)cc(C)n(Cc3cccc(F)c3N)c2c1
InChIInChI=1S/C22H20FN3O2/c1-12-9-20(27)17-8-7-15(21-13(2)25-28-14(21)3)10-19(17)26(12)11-16-5-4-6-18(23)22(16)24/h4-10H,11,24H2,1-3H3
InChIKeyJASYZABDKWVMNO-UHFFFAOYSA-N
XLogP4.35
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one?
The IUPAC name of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one (CID 86675530) is 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one.
What is the SMILES notation for 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one?
The canonical SMILES for 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one is Cc1noc(C)c1-c1ccc2c(=O)cc(C)n(Cc3cccc(F)c3N)c2c1.
What is the InChIKey of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one?
The InChIKey is JASYZABDKWVMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-12-9-20(27)17-8-7-15(21-13(2)25-28-14(21)3)10-19(17)26(12)11-16-5-4-6-18(23)22(16)24/h4-10H,11,24H2,1-3H3.
What are the key properties of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one?
1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one has a molecular weight of 377.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinolin-4-one is sourced from PubChem (CID 86675530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).