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

C17H16BrFN4O2 — CID 3375479

IUPAC2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N
InChIInChI=1S/C17H16BrFN4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-5-6-12(19)11(18)7-10/h5-7,13H,3-4H2,1-2H3,(H2,22,23)
InChIKeyFYSMSUBKOZPJKH-UHFFFAOYSA-N
MW407.24 g/mol
LogP2.80
Rot. Bonds5

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

2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3375479) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3375479
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N
InChIInChI=1S/C17H16BrFN4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-5-6-12(19)11(18)7-10/h5-7,13H,3-4H2,1-2H3,(H2,22,23)
InChIKeyFYSMSUBKOZPJKH-UHFFFAOYSA-N
XLogP2.80
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3375479) is 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N.
What is the InChIKey of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is FYSMSUBKOZPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-3-24-17(25-4-2)16(9-21)13(15(16,8-20)14(22)23-17)10-5-6-12(19)11(18)7-10/h5-7,13H,3-4H2,1-2H3,(H2,22,23).
What are the key properties of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 407.24 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3375479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).