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

C15H10BrFN4O2 — CID 3363036

IUPAC2'-amino-6'-(4-bromo-2-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)C2c1ccc(Br)cc1F
InChIInChI=1S/C15H10BrFN4O2/c16-8-1-2-9(10(17)5-8)11-13(6-18)12(20)21-15(14(11,13)7-19)22-3-4-23-15/h1-2,5,11H,3-4H2,(H2,20,21)
InChIKeyNOVSQJMAVUYGNX-UHFFFAOYSA-N
MW377.17 g/mol
LogP1.78
Rot. Bonds1

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

2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3363036) has the molecular formula C15H10BrFN4O2 and a molecular weight of 377.17 g/mol. Its IUPAC name is 2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3363036
Molecular FormulaC15H10BrFN4O2
Molecular Weight377.17 g/mol
Exact Mass376.00
IUPAC Name2'-amino-6'-(4-bromo-2-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)C2c1ccc(Br)cc1F
InChIInChI=1S/C15H10BrFN4O2/c16-8-1-2-9(10(17)5-8)11-13(6-18)12(20)21-15(14(11,13)7-19)22-3-4-23-15/h1-2,5,11H,3-4H2,(H2,20,21)
InChIKeyNOVSQJMAVUYGNX-UHFFFAOYSA-N
XLogP1.78
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-(4-bromo-2-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'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3363036) is 2'-amino-6'-(4-bromo-2-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'-(4-bromo-2-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'-(4-bromo-2-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)C2c1ccc(Br)cc1F.
What is the InChIKey of 2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is NOVSQJMAVUYGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN4O2/c16-8-1-2-9(10(17)5-8)11-13(6-18)12(20)21-15(14(11,13)7-19)22-3-4-23-15/h1-2,5,11H,3-4H2,(H2,20,21).
What are the key properties of 2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 377.17 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-(4-bromo-2-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3363036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).