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

C21H17F2N3O2 — CID 53373252

IUPAC1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(=O)ccn(Cc3cc(F)cc(F)c3N)c2c1
InChIInChI=1S/C21H17F2N3O2/c1-11-20(12(2)28-25-11)13-3-4-16-18(8-13)26(6-5-19(16)27)10-14-7-15(22)9-17(23)21(14)24/h3-9H,10,24H2,1-2H3
InChIKeyFENNZEXEINJNOU-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.18
Rot. Bonds3

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

1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one (PubChem CID 53373252) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one.

Molecular Properties

Compound Name1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one
PubChem CID53373252
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(=O)ccn(Cc3cc(F)cc(F)c3N)c2c1
InChIInChI=1S/C21H17F2N3O2/c1-11-20(12(2)28-25-11)13-3-4-16-18(8-13)26(6-5-19(16)27)10-14-7-15(22)9-17(23)21(14)24/h3-9H,10,24H2,1-2H3
InChIKeyFENNZEXEINJNOU-UHFFFAOYSA-N
XLogP4.18
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.18
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-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
The IUPAC name of 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one (CID 53373252) is 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one.
What is the SMILES notation for 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
The canonical SMILES for 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one is Cc1noc(C)c1-c1ccc2c(=O)ccn(Cc3cc(F)cc(F)c3N)c2c1.
What is the InChIKey of 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
The InChIKey is FENNZEXEINJNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-11-20(12(2)28-25-11)13-3-4-16-18(8-13)26(6-5-19(16)27)10-14-7-15(22)9-17(23)21(14)24/h3-9H,10,24H2,1-2H3.
What are the key properties of 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one?
1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one has a molecular weight of 381.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3,5-difluorophenyl)methyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-4-one is sourced from PubChem (CID 53373252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).