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

C20H20F3N3O2 — CID 19434782

IUPAC2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one
SMILESCN(C)CCCNc1c(F)cc(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C20H20F3N3O2/c1-26(2)7-3-6-25-19-13(22)9-14(23)20-18(19)16(27)10-17(28-20)11-4-5-15(24)12(21)8-11/h4-5,8-10,25H,3,6-7,24H2,1-2H3
InChIKeyZWFURBUETSROQT-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.82
Rot. Bonds6

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

2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one (PubChem CID 19434782) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one
PubChem CID19434782
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one
SMILESCN(C)CCCNc1c(F)cc(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C20H20F3N3O2/c1-26(2)7-3-6-25-19-13(22)9-14(23)20-18(19)16(27)10-17(28-20)11-4-5-15(24)12(21)8-11/h4-5,8-10,25H,3,6-7,24H2,1-2H3
InChIKeyZWFURBUETSROQT-UHFFFAOYSA-N
XLogP3.82
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one (CID 19434782) is 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one is CN(C)CCCNc1c(F)cc(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one?
The InChIKey is ZWFURBUETSROQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-26(2)7-3-6-25-19-13(22)9-14(23)20-18(19)16(27)10-17(28-20)11-4-5-15(24)12(21)8-11/h4-5,8-10,25H,3,6-7,24H2,1-2H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one?
2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one has a molecular weight of 391.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-5-[3-(dimethylamino)propylamino]-6,8-difluorochromen-4-one is sourced from PubChem (CID 19434782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).