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

C21H18FN3O2 — CID 53373250

IUPAC1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(=O)ccn(Cc3ccc(F)cc3N)c2c1
InChIInChI=1S/C21H18FN3O2/c1-12-21(13(2)27-24-12)14-4-6-17-19(9-14)25(8-7-20(17)26)11-15-3-5-16(22)10-18(15)23/h3-10H,11,23H2,1-2H3
InChIKeyTYHIKMCVRCAQSU-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.04
Rot. Bonds3

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

1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one (PubChem CID 53373250) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one.

Molecular Properties

Compound Name1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one
PubChem CID53373250
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(=O)ccn(Cc3ccc(F)cc3N)c2c1
InChIInChI=1S/C21H18FN3O2/c1-12-21(13(2)27-24-12)14-4-6-17-19(9-14)25(8-7-20(17)26)11-15-3-5-16(22)10-18(15)23/h3-10H,11,23H2,1-2H3
InChIKeyTYHIKMCVRCAQSU-UHFFFAOYSA-N
XLogP4.04
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.04
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-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
The IUPAC name of 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one (CID 53373250) is 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one.
What is the SMILES notation for 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
The canonical SMILES for 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one is Cc1noc(C)c1-c1ccc2c(=O)ccn(Cc3ccc(F)cc3N)c2c1.
What is the InChIKey of 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
The InChIKey is TYHIKMCVRCAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-12-21(13(2)27-24-12)14-4-6-17-19(9-14)25(8-7-20(17)26)11-15-3-5-16(22)10-18(15)23/h3-10H,11,23H2,1-2H3.
What are the key properties of 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one has a molecular weight of 363.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-fluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one is sourced from PubChem (CID 53373250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).