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

C21H24BrFN4O2 — CID 3375477

IUPAC2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N
InChIInChI=1S/C21H24BrFN4O2/c1-3-5-9-28-21(29-10-6-4-2)20(13-25)17(19(20,12-24)18(26)27-21)14-7-8-16(23)15(22)11-14/h7-8,11,17H,3-6,9-10H2,1-2H3,(H2,26,27)
InChIKeyCZHVWAVXLOWYFE-UHFFFAOYSA-N
MW463.35 g/mol
LogP4.36
Rot. Bonds9

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

2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3375477) has the molecular formula C21H24BrFN4O2 and a molecular weight of 463.35 g/mol. Its IUPAC name is 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3375477
Molecular FormulaC21H24BrFN4O2
Molecular Weight463.35 g/mol
Exact Mass462.11
IUPAC Name2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCCOC1(OCCCC)N=C(N)C2(C#N)C(c3ccc(F)c(Br)c3)C12C#N
InChIInChI=1S/C21H24BrFN4O2/c1-3-5-9-28-21(29-10-6-4-2)20(13-25)17(19(20,12-24)18(26)27-21)14-7-8-16(23)15(22)11-14/h7-8,11,17H,3-6,9-10H2,1-2H3,(H2,26,27)
InChIKeyCZHVWAVXLOWYFE-UHFFFAOYSA-N
XLogP4.36
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.36
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-dibutoxy-6-[4-(dimethylamino)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3371466
2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3355342
2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359100
2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3369670
2-amino-4,4-dibutoxy-6-(2,5-dimethylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3374699
(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
(1S,5R,6R)-2-amino-6-(3-bromo-4-methoxyphenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8023180
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
2-amino-6-(2,5-difluorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3378628
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
(1S,5R,6R)-2-amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127477
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3375477) is 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-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-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCOC1(OCCCC)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-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is CZHVWAVXLOWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O2/c1-3-5-9-28-21(29-10-6-4-2)20(13-25)17(19(20,12-24)18(26)27-21)14-7-8-16(23)15(22)11-14/h7-8,11,17H,3-6,9-10H2,1-2H3,(H2,26,27).
What are the key properties of 2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(3-bromo-4-fluorophenyl)-4,4-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 463.35 g/mol, XLogP of 4.36, 9 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-dibutoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3375477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).