5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one

C20H20F3N3O3 — CID 10597513

IUPAC5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one
SMILESCN(C)CCOCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C20H20F3N3O3/c1-26(2)5-6-28-9-11-17(22)19(25)16-14(27)8-15(29-20(16)18(11)23)10-3-4-13(24)12(21)7-10/h3-4,7-8H,5-6,9,24-25H2,1-2H3
InChIKeyVNTLZUYQSRIHIL-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.12
Rot. Bonds6

About 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one

5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one (PubChem CID 10597513) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one.

Molecular Properties

Compound Name5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one
PubChem CID10597513
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one
SMILESCN(C)CCOCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C20H20F3N3O3/c1-26(2)5-6-28-9-11-17(22)19(25)16-14(27)8-15(29-20(16)18(11)23)10-3-4-13(24)12(21)7-10/h3-4,7-8H,5-6,9,24-25H2,1-2H3
InChIKeyVNTLZUYQSRIHIL-UHFFFAOYSA-N
XLogP3.12
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one?
The IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one (CID 10597513) is 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one.
What is the SMILES notation for 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one?
The canonical SMILES for 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one is CN(C)CCOCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F.
What is the InChIKey of 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one?
The InChIKey is VNTLZUYQSRIHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-26(2)5-6-28-9-11-17(22)19(25)16-14(27)8-15(29-20(16)18(11)23)10-3-4-13(24)12(21)7-10/h3-4,7-8H,5-6,9,24-25H2,1-2H3.
What are the key properties of 5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one?
5-amino-2-(4-amino-3-fluorophenyl)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one has a molecular weight of 407.39 g/mol, XLogP of 3.12, 6 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)-7-[2-(dimethylamino)ethoxymethyl]-6,8-difluorochromen-4-one is sourced from PubChem (CID 10597513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).