3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline

C17H20FN5O2 — CID 89231503

IUPAC3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
SMILESNc1ccc(OC2=NC=NN3CCC(CN4CCOCC4)=C23)c(F)c1
InChIInChI=1S/C17H20FN5O2/c18-14-9-13(19)1-2-15(14)25-17-16-12(3-4-23(16)21-11-20-17)10-22-5-7-24-8-6-22/h1-2,9,11H,3-8,10,19H2
InChIKeyODVRKZZIIDVQBQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.43
Rot. Bonds3

About 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline

3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline (PubChem CID 89231503) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
PubChem CID89231503
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline
SMILESNc1ccc(OC2=NC=NN3CCC(CN4CCOCC4)=C23)c(F)c1
InChIInChI=1S/C17H20FN5O2/c18-14-9-13(19)1-2-15(14)25-17-16-12(3-4-23(16)21-11-20-17)10-22-5-7-24-8-6-22/h1-2,9,11H,3-8,10,19H2
InChIKeyODVRKZZIIDVQBQ-UHFFFAOYSA-N
XLogP1.43
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
The IUPAC name of 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline (CID 89231503) is 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline.
What is the SMILES notation for 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
The canonical SMILES for 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline is Nc1ccc(OC2=NC=NN3CCC(CN4CCOCC4)=C23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
The InChIKey is ODVRKZZIIDVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-14-9-13(19)1-2-15(14)25-17-16-12(3-4-23(16)21-11-20-17)10-22-5-7-24-8-6-22/h1-2,9,11H,3-8,10,19H2.
What are the key properties of 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline?
3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline has a molecular weight of 345.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(morpholin-4-ylmethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]aniline is sourced from PubChem (CID 89231503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).