4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane

C22H32FN3 — CID 143552585

IUPAC4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane
SMILESC=C(F)/C=C\C(=C)CCCC1CCCN(Cc2nc(=C)c(=C)n2C)CC1
InChIInChI=1S/C22H32FN3/c1-17(11-12-18(2)23)8-6-9-21-10-7-14-26(15-13-21)16-22-24-19(3)20(4)25(22)5/h11-12,21H,1-4,6-10,13-16H2,5H3/b12-11-
InChIKeyMUUJSUNSLMTYJU-QXMHVHEDSA-N
MW357.52 g/mol
LogP3.61
Rot. Bonds8

About 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane

4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane (PubChem CID 143552585) has the molecular formula C22H32FN3 and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane
PubChem CID143552585
Molecular FormulaC22H32FN3
Molecular Weight357.52 g/mol
Exact Mass357.26
IUPAC Name4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane
SMILESC=C(F)/C=C\C(=C)CCCC1CCCN(Cc2nc(=C)c(=C)n2C)CC1
InChIInChI=1S/C22H32FN3/c1-17(11-12-18(2)23)8-6-9-21-10-7-14-26(15-13-21)16-22-24-19(3)20(4)25(22)5/h11-12,21H,1-4,6-10,13-16H2,5H3/b12-11-
InChIKeyMUUJSUNSLMTYJU-QXMHVHEDSA-N
XLogP3.61
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(12-ethyl-8-methylpentadec-11-enyl)-N-methyl-N'-prop-1-en-2-ylbut-2-enimidamide
CID 123415562
4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole
CID 123829939
N-[(E)-[(5Z)-2-[(3,5-dimethylcyclohexyl)methyl]-1-methyl-5-[(Z)-2-methylhex-4-en-3-ylidene]imidazol-4-ylidene]methyl]methanimine
CID 135142655
(4E)-1-(cycloheptylmethyl)-2-[(2E)-5-methylhexa-2,4-dien-2-yl]-4-(4-methylhex-3-enylidene)-5-methylideneimidazole
CID 143663039

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane?
The IUPAC name of 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane (CID 143552585) is 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane.
What is the SMILES notation for 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane?
The canonical SMILES for 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane is C=C(F)/C=C\C(=C)CCCC1CCCN(Cc2nc(=C)c(=C)n2C)CC1.
What is the InChIKey of 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane?
The InChIKey is MUUJSUNSLMTYJU-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H32FN3/c1-17(11-12-18(2)23)8-6-9-21-10-7-14-26(15-13-21)16-22-24-19(3)20(4)25(22)5/h11-12,21H,1-4,6-10,13-16H2,5H3/b12-11-.
What are the key properties of 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane?
4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane has a molecular weight of 357.52 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-7-fluoro-4-methylideneocta-5,7-dienyl]-1-[(1-methyl-4,5-dimethylideneimidazol-2-yl)methyl]azepane is sourced from PubChem (CID 143552585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).