[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate

C18H13F3N2O4 — CID 10523682

IUPAC[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate
SMILESCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C18H13F3N2O4/c1-7(24)26-6-9-15(20)17(23)14-12(25)5-13(27-18(14)16(9)21)8-2-3-11(22)10(19)4-8/h2-5H,6,22-23H2,1H3
InChIKeyABYRMLQJJYLYBB-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.10
Rot. Bonds3

About [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate

[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate (PubChem CID 10523682) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate.

Molecular Properties

Compound Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate
PubChem CID10523682
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate
SMILESCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C18H13F3N2O4/c1-7(24)26-6-9-15(20)17(23)14-12(25)5-13(27-18(14)16(9)21)8-2-3-11(22)10(19)4-8/h2-5H,6,22-23H2,1H3
InChIKeyABYRMLQJJYLYBB-UHFFFAOYSA-N
XLogP3.10
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4H-1-benzopyran-4-one
CID 389710
5-Amino-2-(4-aminophenyl)-6,8-difluoro-4H-1-benzopyran-4-one
CID 9817398
5-Amino-2-(4-amino-3-fluorophenyl)-7-dimethylaminoacetoxymethyl-6,8-difluoro-4H-1-benzopyran-4-one
CID 10093635
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4H-1-benzopyran-4-one
CID 10267124
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(1-hexanoyloxymethyl)-4H-1-benzopyran-4-one
CID 10365608
5-Amino-2-(4-aminophenyl)chromen-4-one
CID 10422310
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(methoxymethyl)chromen-4-one
CID 10521804
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(1-propanoyloxymethyl)-4H-1-benzopyran-4-one
CID 10548515
5-Amino-2-(4-amino-3,5-difluorophenyl)-6,8-difluorochromen-4-one
CID 10592039
5-Amino-2-(4-aminophenyl)-6-fluorochromen-4-one
CID 10683448
5-Amino-2-(4-amino-3-fluorophenyl)-7-[(dimethylamino)methyl]-6,8-difluorochromen-4-one
CID 10690070
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-hydroxymethyl-4H-1-benzopyran-4-one
CID 10735574

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate?
The IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate (CID 10523682) is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate.
What is the SMILES notation for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate?
The canonical SMILES for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate is CC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F.
What is the InChIKey of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate?
The InChIKey is ABYRMLQJJYLYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-7(24)26-6-9-15(20)17(23)14-12(25)5-13(27-18(14)16(9)21)8-2-3-11(22)10(19)4-8/h2-5H,6,22-23H2,1H3.
What are the key properties of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate?
[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate has a molecular weight of 378.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl acetate is sourced from PubChem (CID 10523682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).