2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C15H11FN4O2 — CID 3357246

IUPAC2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1cccc(F)c1
InChIInChI=1S/C15H11FN4O2/c16-10-3-1-2-9(6-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-4-5-22-15/h1-3,6,11H,4-5H2,(H2,19,20)
InChIKeyWPXKYMFOTMALLE-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.01
Rot. Bonds1

About 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3357246) has the molecular formula C15H11FN4O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3357246
Molecular FormulaC15H11FN4O2
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1cccc(F)c1
InChIInChI=1S/C15H11FN4O2/c16-10-3-1-2-9(6-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-4-5-22-15/h1-3,6,11H,4-5H2,(H2,19,20)
InChIKeyWPXKYMFOTMALLE-UHFFFAOYSA-N
XLogP1.01
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-4,4-dimethoxy-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3238828
2-Amino-6-(4-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3239989
4-Amino-6-[4-(methylthio)phenyl]spiro[3-azabicyclo[3.1.0]hex-3-ene-2,2'-[1,3]dioxolane]-1,5-dicarbonitrile
CID 3238038
2-Amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3366808
2-Amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
2-Amino-4,4-diethoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3356310
2-Amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357149
2-Amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357245
2-Amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3372317
2-Amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3366809
2-Amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3845752
(1'S,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 1504320

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3357246) is 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1cccc(F)c1.
What is the InChIKey of 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is WPXKYMFOTMALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2/c16-10-3-1-2-9(6-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-4-5-22-15/h1-3,6,11H,4-5H2,(H2,19,20).
What are the key properties of 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 298.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3357246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).