hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C19H19FN2O2 — CID 155325679

IUPAChept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC#CC(CC)OC(=O)c1c(F)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H19FN2O2/c1-4-6-12-16(5-2)24-19(23)17-18(20)21-13-22(17)14(3)15-10-8-7-9-11-15/h4,7-11,13-14,16H,1,5H2,2-3H3/t14-,16?/m1/s1
InChIKeyWMVBEMFGKORXEG-IURRXHLWSA-N
MW326.37 g/mol
LogP3.76
Rot. Bonds5

About hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325679) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namehept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325679
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Namehept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC#CC(CC)OC(=O)c1c(F)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H19FN2O2/c1-4-6-12-16(5-2)24-19(23)17-18(20)21-13-22(17)14(3)15-10-8-7-9-11-15/h4,7-11,13-14,16H,1,5H2,2-3H3/t14-,16?/m1/s1
InChIKeyWMVBEMFGKORXEG-IURRXHLWSA-N
XLogP3.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
(1-ethenylcyclopentyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139383408
(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325870
(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325866
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325868
S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155325847
2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate
CID 177334680
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-(oxetan-3-yloxy)ethanone
CID 167321556
S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155643820

Frequently Asked Questions

What is the IUPAC name of hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325679) is hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C=CC#CC(CC)OC(=O)c1c(F)ncn1[C@H](C)c1ccccc1.
What is the InChIKey of hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is WMVBEMFGKORXEG-IURRXHLWSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-4-6-12-16(5-2)24-19(23)17-18(20)21-13-22(17)14(3)15-10-8-7-9-11-15/h4,7-11,13-14,16H,1,5H2,2-3H3/t14-,16?/m1/s1.
What are the key properties of hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).