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

C19H20BrFN4O2 — CID 3375478

IUPAC2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCOC1(OCCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N
InChIInChI=1S/C19H20BrFN4O2/c1-3-7-26-19(27-8-4-2)18(11-23)15(17(18,10-22)16(24)25-19)12-5-6-14(21)13(20)9-12/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,24,25)
InChIKeyCUEKKPFUCHGMAB-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.58
Rot. Bonds7

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

2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3375478) has the molecular formula C19H20BrFN4O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3375478
Molecular FormulaC19H20BrFN4O2
Molecular Weight435.30 g/mol
Exact Mass434.08
IUPAC Name2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCOC1(OCCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N
InChIInChI=1S/C19H20BrFN4O2/c1-3-7-26-19(27-8-4-2)18(11-23)15(17(18,10-22)16(24)25-19)12-5-6-14(21)13(20)9-12/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,24,25)
InChIKeyCUEKKPFUCHGMAB-UHFFFAOYSA-N
XLogP3.58
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.58
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-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3375478) is 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-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-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCOC1(OCCC)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-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is CUEKKPFUCHGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O2/c1-3-7-26-19(27-8-4-2)18(11-23)15(17(18,10-22)16(24)25-19)12-5-6-14(21)13(20)9-12/h5-6,9,15H,3-4,7-8H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 435.30 g/mol, XLogP of 3.58, 7 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-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3375478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).