5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole

C22H29FN2O — CID 126490140

IUPAC5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole
SMILESCC/C=C(F)\C=C/CCC1C=CC=c2nc(C)n(C3CCOCC3)c2=C1
InChIInChI=1S/C22H29FN2O/c1-3-7-19(23)10-5-4-8-18-9-6-11-21-22(16-18)25(17(2)24-21)20-12-14-26-15-13-20/h5-7,9-11,16,18,20H,3-4,8,12-15H2,1-2H3/b10-5-,19-7+
InChIKeyLRFAZVFNQDNGSQ-KFRDVTNMSA-N
MW356.49 g/mol
LogP3.89
Rot. Bonds6

About 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole

5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole (PubChem CID 126490140) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole
PubChem CID126490140
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole
SMILESCC/C=C(F)\C=C/CCC1C=CC=c2nc(C)n(C3CCOCC3)c2=C1
InChIInChI=1S/C22H29FN2O/c1-3-7-19(23)10-5-4-8-18-9-6-11-21-22(16-18)25(17(2)24-21)20-12-14-26-15-13-20/h5-7,9-11,16,18,20H,3-4,8,12-15H2,1-2H3/b10-5-,19-7+
InChIKeyLRFAZVFNQDNGSQ-KFRDVTNMSA-N
XLogP3.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole?
The IUPAC name of 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole (CID 126490140) is 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole.
What is the SMILES notation for 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole?
The canonical SMILES for 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole is CC/C=C(F)\C=C/CCC1C=CC=c2nc(C)n(C3CCOCC3)c2=C1.
What is the InChIKey of 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole?
The InChIKey is LRFAZVFNQDNGSQ-KFRDVTNMSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-3-7-19(23)10-5-4-8-18-9-6-11-21-22(16-18)25(17(2)24-21)20-12-14-26-15-13-20/h5-7,9-11,16,18,20H,3-4,8,12-15H2,1-2H3/b10-5-,19-7+.
What are the key properties of 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole?
5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole has a molecular weight of 356.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-2-methyl-3-(oxan-4-yl)-5H-cyclohepta[d]imidazole is sourced from PubChem (CID 126490140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).