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

C20H21F3N4O2 — CID 19435001

IUPAC5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one
SMILESCN(C)CCNCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C20H21F3N4O2/c1-27(2)6-5-26-9-11-17(22)19(25)16-14(28)8-15(29-20(16)18(11)23)10-3-4-13(24)12(21)7-10/h3-4,7-8,26H,5-6,9,24-25H2,1-2H3
InChIKeyBMTIROJTYCGBBJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.69
Rot. Bonds6

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

5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one (PubChem CID 19435001) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one.

Molecular Properties

Compound Name5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one
PubChem CID19435001
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one
SMILESCN(C)CCNCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C20H21F3N4O2/c1-27(2)6-5-26-9-11-17(22)19(25)16-14(28)8-15(29-20(16)18(11)23)10-3-4-13(24)12(21)7-10/h3-4,7-8,26H,5-6,9,24-25H2,1-2H3
InChIKeyBMTIROJTYCGBBJ-UHFFFAOYSA-N
XLogP2.69
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
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)ethylamino]methyl]-6,8-difluorochromen-4-one?
The IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one (CID 19435001) is 5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one.
What is the SMILES notation for 5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one?
The canonical SMILES for 5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one is CN(C)CCNCc1c(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)ethylamino]methyl]-6,8-difluorochromen-4-one?
The InChIKey is BMTIROJTYCGBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-27(2)6-5-26-9-11-17(22)19(25)16-14(28)8-15(29-20(16)18(11)23)10-3-4-13(24)12(21)7-10/h3-4,7-8,26H,5-6,9,24-25H2,1-2H3.
What are the key properties of 5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one?
5-amino-2-(4-amino-3-fluorophenyl)-7-[[2-(dimethylamino)ethylamino]methyl]-6,8-difluorochromen-4-one has a molecular weight of 406.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 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)ethylamino]methyl]-6,8-difluorochromen-4-one is sourced from PubChem (CID 19435001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).