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

C20H18F3N3O4 — CID 10093635

IUPAC[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C20H18F3N3O4/c1-26(2)7-15(28)29-8-10-17(22)19(25)16-13(27)6-14(30-20(16)18(10)23)9-3-4-12(24)11(21)5-9/h3-6H,7-8,24-25H2,1-2H3
InChIKeyRGFDPFLUMMGINH-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.65
Rot. Bonds5

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

[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate (PubChem CID 10093635) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate
PubChem CID10093635
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C20H18F3N3O4/c1-26(2)7-15(28)29-8-10-17(22)19(25)16-13(27)6-14(30-20(16)18(10)23)9-3-4-12(24)11(21)5-9/h3-6H,7-8,24-25H2,1-2H3
InChIKeyRGFDPFLUMMGINH-UHFFFAOYSA-N
XLogP2.65
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate (CID 10093635) is [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate is CN(C)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 2-(dimethylamino)acetate?
The InChIKey is RGFDPFLUMMGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-26(2)7-15(28)29-8-10-17(22)19(25)16-13(27)6-14(30-20(16)18(10)23)9-3-4-12(24)11(21)5-9/h3-6H,7-8,24-25H2,1-2H3.
What are the key properties of [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate?
[5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxochromen-7-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 421.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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 2-(dimethylamino)acetate is sourced from PubChem (CID 10093635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).