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

C15H12ClFN4O2 — CID 7127479

IUPAC(1S,5R,6R)-2-amino-6-(2-chloro-6-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](c3c(F)cccc3Cl)[C@@]12C#N
InChIInChI=1S/C15H12ClFN4O2/c1-22-15(23-2)14(7-19)11(13(14,6-18)12(20)21-15)10-8(16)4-3-5-9(10)17/h3-5,11H,1-2H3,(H2,20,21)/t11-,13-,14-/m1/s1
InChIKeyYLVWRANTKLAPGE-MRVWCRGKSA-N
MW334.74 g/mol
LogP1.91
Rot. Bonds3

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

(1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7127479) has the molecular formula C15H12ClFN4O2 and a molecular weight of 334.74 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7127479
Molecular FormulaC15H12ClFN4O2
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC Name(1S,5R,6R)-2-amino-6-(2-chloro-6-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](c3c(F)cccc3Cl)[C@@]12C#N
InChIInChI=1S/C15H12ClFN4O2/c1-22-15(23-2)14(7-19)11(13(14,6-18)12(20)21-15)10-8(16)4-3-5-9(10)17/h3-5,11H,1-2H3,(H2,20,21)/t11-,13-,14-/m1/s1
InChIKeyYLVWRANTKLAPGE-MRVWCRGKSA-N
XLogP1.91
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 51.91
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 (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7127479) is (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(2-chloro-6-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](c3c(F)cccc3Cl)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is YLVWRANTKLAPGE-MRVWCRGKSA-N. The full InChI is InChI=1S/C15H12ClFN4O2/c1-22-15(23-2)14(7-19)11(13(14,6-18)12(20)21-15)10-8(16)4-3-5-9(10)17/h3-5,11H,1-2H3,(H2,20,21)/t11-,13-,14-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 334.74 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7127479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).