3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane

C26H31F2N3 — CID 145301979

IUPAC3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESC=C/C=C1\C(=C)C(C)=C(/C=C(C)/C(C)=C/c2nc(C3NC4CCC3C4)[nH]c2C)C1(F)F
InChIInChI=1S/C26H31F2N3/c1-7-8-21-16(4)17(5)22(26(21,27)28)11-14(2)15(3)12-23-18(6)29-25(31-23)24-19-9-10-20(13-19)30-24/h7-8,11-12,19-20,24,30H,1,4,9-10,13H2,2-3,5-6H3,(H,29,31)/b14-11+,15-12+,21-8+
InChIKeyWLKCZUPDNDOAIC-PMNYBKPZSA-N
MW423.55 g/mol
LogP6.51
Rot. Bonds5

About 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane

3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane (PubChem CID 145301979) has the molecular formula C26H31F2N3 and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
PubChem CID145301979
Molecular FormulaC26H31F2N3
Molecular Weight423.55 g/mol
Exact Mass423.25
IUPAC Name3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESC=C/C=C1\C(=C)C(C)=C(/C=C(C)/C(C)=C/c2nc(C3NC4CCC3C4)[nH]c2C)C1(F)F
InChIInChI=1S/C26H31F2N3/c1-7-8-21-16(4)17(5)22(26(21,27)28)11-14(2)15(3)12-23-18(6)29-25(31-23)24-19-9-10-20(13-19)30-24/h7-8,11-12,19-20,24,30H,1,4,9-10,13H2,2-3,5-6H3,(H,29,31)/b14-11+,15-12+,21-8+
InChIKeyWLKCZUPDNDOAIC-PMNYBKPZSA-N
XLogP6.51
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane (CID 145301979) is 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane is C=C/C=C1\C(=C)C(C)=C(/C=C(C)/C(C)=C/c2nc(C3NC4CCC3C4)[nH]c2C)C1(F)F.
What is the InChIKey of 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is WLKCZUPDNDOAIC-PMNYBKPZSA-N. The full InChI is InChI=1S/C26H31F2N3/c1-7-8-21-16(4)17(5)22(26(21,27)28)11-14(2)15(3)12-23-18(6)29-25(31-23)24-19-9-10-20(13-19)30-24/h7-8,11-12,19-20,24,30H,1,4,9-10,13H2,2-3,5-6H3,(H,29,31)/b14-11+,15-12+,21-8+.
What are the key properties of 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 423.55 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 145301979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).