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

C21H25FN4O2 — CID 3357149

IUPAC2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N
InChIInChI=1S/C21H25FN4O2/c1-3-5-11-27-21(28-12-6-4-2)20(14-24)17(15-7-9-16(22)10-8-15)19(20,13-23)18(25)26-21/h7-10,17H,3-6,11-12H2,1-2H3,(H2,25,26)
InChIKeyICWPCKUZWCUMEA-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.60
Rot. Bonds9

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

2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3357149) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3357149
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N
InChIInChI=1S/C21H25FN4O2/c1-3-5-11-27-21(28-12-6-4-2)20(14-24)17(15-7-9-16(22)10-8-15)19(20,13-23)18(25)26-21/h7-10,17H,3-6,11-12H2,1-2H3,(H2,25,26)
InChIKeyICWPCKUZWCUMEA-UHFFFAOYSA-N
XLogP3.60
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4,4-dimethoxy-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3238828
2-Amino-6-(4-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3239989
2-Amino-4,4-diethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3366808
2-Amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
2-Amino-4,4-diethoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3356310
2-Amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357245
4-Amino-6-(3-fluorophenyl)spiro[3-azabicyclo[3.1.0]hex-3-ene-2,2'-[1,3]dioxolane]-1,5-dicarbonitrile
CID 3357246
2-Amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3372317
2-Amino-6-(2-chloro-6-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3379457
2-Amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3366809
2-Amino-4,4-dimethoxy-6-phenyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3845752
(1'S,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 1504320

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3357149) is 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N.
What is the InChIKey of 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is ICWPCKUZWCUMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-3-5-11-27-21(28-12-6-4-2)20(14-24)17(15-7-9-16(22)10-8-15)19(20,13-23)18(25)26-21/h7-10,17H,3-6,11-12H2,1-2H3,(H2,25,26).
What are the key properties of 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 384.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-dibutoxy-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3357149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).