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

C23H22FN3O2 — CID 89314848

IUPAC1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one
SMILESCCc1cc(=O)c2ccc(-c3c(C)noc3C)cc2n1Cc1cccc(F)c1N
InChIInChI=1S/C23H22FN3O2/c1-4-17-11-21(28)18-9-8-15(22-13(2)26-29-14(22)3)10-20(18)27(17)12-16-6-5-7-19(24)23(16)25/h5-11H,4,12,25H2,1-3H3
InChIKeyYQKMJNMLFGXVBH-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.61
Rot. Bonds4

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

1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one (PubChem CID 89314848) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one.

Molecular Properties

Compound Name1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one
PubChem CID89314848
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one
SMILESCCc1cc(=O)c2ccc(-c3c(C)noc3C)cc2n1Cc1cccc(F)c1N
InChIInChI=1S/C23H22FN3O2/c1-4-17-11-21(28)18-9-8-15(22-13(2)26-29-14(22)3)10-20(18)27(17)12-16-6-5-7-19(24)23(16)25/h5-11H,4,12,25H2,1-3H3
InChIKeyYQKMJNMLFGXVBH-UHFFFAOYSA-N
XLogP4.61
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.61
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-ethylquinolin-4-one?
The IUPAC name of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one (CID 89314848) is 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one.
What is the SMILES notation for 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one?
The canonical SMILES for 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one is CCc1cc(=O)c2ccc(-c3c(C)noc3C)cc2n1Cc1cccc(F)c1N.
What is the InChIKey of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one?
The InChIKey is YQKMJNMLFGXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-4-17-11-21(28)18-9-8-15(22-13(2)26-29-14(22)3)10-20(18)27(17)12-16-6-5-7-19(24)23(16)25/h5-11H,4,12,25H2,1-3H3.
What are the key properties of 1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one?
1-[(2-amino-3-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethylquinolin-4-one has a molecular weight of 391.45 g/mol, XLogP of 4.61, 4 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-ethylquinolin-4-one is sourced from PubChem (CID 89314848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).