1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine

C31H32FN5 — CID 67684717

IUPAC1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine
SMILESC=C/N=C/c1c(C)c2nc(C(C)CC)[nH]c2c2ccc(-c3ccc(-c4cnc(C(C)C)[nH]4)c(F)c3)cc12
InChIInChI=1S/C31H32FN5/c1-7-18(5)31-36-28-19(6)25(15-33-8-2)24-13-20(9-11-22(24)29(28)37-31)21-10-12-23(26(32)14-21)27-16-34-30(35-27)17(3)4/h8-18H,2,7H2,1,3-6H3,(H,34,35)(H,36,37)/b33-15+
InChIKeyXQEHMUNXBNHFNQ-ROPCREHHSA-N
MW493.63 g/mol
LogP8.42
Rot. Bonds7

About 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine

1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine (PubChem CID 67684717) has the molecular formula C31H32FN5 and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine.

Molecular Properties

Compound Name1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine
PubChem CID67684717
Molecular FormulaC31H32FN5
Molecular Weight493.63 g/mol
Exact Mass493.26
IUPAC Name1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine
SMILESC=C/N=C/c1c(C)c2nc(C(C)CC)[nH]c2c2ccc(-c3ccc(-c4cnc(C(C)C)[nH]4)c(F)c3)cc12
InChIInChI=1S/C31H32FN5/c1-7-18(5)31-36-28-19(6)25(15-33-8-2)24-13-20(9-11-22(24)29(28)37-31)21-10-12-23(26(32)14-21)27-16-34-30(35-27)17(3)4/h8-18H,2,7H2,1,3-6H3,(H,34,35)(H,36,37)/b33-15+
InChIKeyXQEHMUNXBNHFNQ-ROPCREHHSA-N
XLogP8.42
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine?
The IUPAC name of 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine (CID 67684717) is 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine.
What is the SMILES notation for 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine?
The canonical SMILES for 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine is C=C/N=C/c1c(C)c2nc(C(C)CC)[nH]c2c2ccc(-c3ccc(-c4cnc(C(C)C)[nH]4)c(F)c3)cc12.
What is the InChIKey of 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine?
The InChIKey is XQEHMUNXBNHFNQ-ROPCREHHSA-N. The full InChI is InChI=1S/C31H32FN5/c1-7-18(5)31-36-28-19(6)25(15-33-8-2)24-13-20(9-11-22(24)29(28)37-31)21-10-12-23(26(32)14-21)27-16-34-30(35-27)17(3)4/h8-18H,2,7H2,1,3-6H3,(H,34,35)(H,36,37)/b33-15+.
What are the key properties of 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine?
1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine has a molecular weight of 493.63 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butan-2-yl-7-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-methyl-1H-benzo[e]benzimidazol-5-yl]-N-ethenylmethanimine is sourced from PubChem (CID 67684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).