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

C15H13FN4O2 — CID 98400174

IUPAC(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3F)[C@@]12C#N
InChIInChI=1S/C15H13FN4O2/c1-21-15(22-2)14(8-18)11(9-5-3-4-6-10(9)16)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/t11-,13+,14-/m1/s1
InChIKeyOUIFFTFHCOJGQE-KWCYVHTRSA-N
MW300.29 g/mol
LogP1.26
Rot. Bonds3

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

(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 98400174) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID98400174
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3F)[C@@]12C#N
InChIInChI=1S/C15H13FN4O2/c1-21-15(22-2)14(8-18)11(9-5-3-4-6-10(9)16)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/t11-,13+,14-/m1/s1
InChIKeyOUIFFTFHCOJGQE-KWCYVHTRSA-N
XLogP1.26
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.26
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 (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 98400174) is (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3F)[C@@]12C#N.
What is the InChIKey of (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is OUIFFTFHCOJGQE-KWCYVHTRSA-N. The full InChI is InChI=1S/C15H13FN4O2/c1-21-15(22-2)14(8-18)11(9-5-3-4-6-10(9)16)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/t11-,13+,14-/m1/s1.
What are the key properties of (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 300.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 98400174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).