2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

C22H26FN3O4 — CID 10001894

IUPAC2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESCN(C)c1cccc(OCCCNCC2COc3cc(F)c4c(c3O2)CC(=O)N4)c1
InChIInChI=1S/C22H26FN3O4/c1-26(2)14-5-3-6-15(9-14)28-8-4-7-24-12-16-13-29-19-11-18(23)21-17(22(19)30-16)10-20(27)25-21/h3,5-6,9,11,16,24H,4,7-8,10,12-13H2,1-2H3,(H,25,27)
InChIKeyGFOREZIOZJPIAR-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.58
Rot. Bonds8

About 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one

2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (PubChem CID 10001894) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.

Molecular Properties

Compound Name2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
PubChem CID10001894
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
SMILESCN(C)c1cccc(OCCCNCC2COc3cc(F)c4c(c3O2)CC(=O)N4)c1
InChIInChI=1S/C22H26FN3O4/c1-26(2)14-5-3-6-15(9-14)28-8-4-7-24-12-16-13-29-19-11-18(23)21-17(22(19)30-16)10-20(27)25-21/h3,5-6,9,11,16,24H,4,7-8,10,12-13H2,1-2H3,(H,25,27)
InChIKeyGFOREZIOZJPIAR-UHFFFAOYSA-N
XLogP2.58
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The IUPAC name of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one (CID 10001894) is 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one.
What is the SMILES notation for 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The canonical SMILES for 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is CN(C)c1cccc(OCCCNCC2COc3cc(F)c4c(c3O2)CC(=O)N4)c1.
What is the InChIKey of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
The InChIKey is GFOREZIOZJPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-26(2)14-5-3-6-15(9-14)28-8-4-7-24-12-16-13-29-19-11-18(23)21-17(22(19)30-16)10-20(27)25-21/h3,5-6,9,11,16,24H,4,7-8,10,12-13H2,1-2H3,(H,25,27).
What are the key properties of 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one?
2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one has a molecular weight of 415.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(dimethylamino)phenoxy]propylamino]methyl]-6-fluoro-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one is sourced from PubChem (CID 10001894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).