(5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one

C18H20BrFN2O — CID 153399788

IUPAC(5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one
SMILESC=CC[C@](C)(CCC(C)=O)c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C18H20BrFN2O/c1-4-8-18(3,9-7-12(2)23)17-21-11-16(22-17)14-6-5-13(19)10-15(14)20/h4-6,10-11H,1,7-9H2,2-3H3,(H,21,22)/t18-/m1/s1
InChIKeyQZAAVZDKRFUIBP-GOSISDBHSA-N
MW379.27 g/mol
LogP5.18
Rot. Bonds7

About (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one

(5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one (PubChem CID 153399788) has the molecular formula C18H20BrFN2O and a molecular weight of 379.27 g/mol. Its IUPAC name is (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one
PubChem CID153399788
Molecular FormulaC18H20BrFN2O
Molecular Weight379.27 g/mol
Exact Mass378.07
IUPAC Name(5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one
SMILESC=CC[C@](C)(CCC(C)=O)c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C18H20BrFN2O/c1-4-8-18(3,9-7-12(2)23)17-21-11-16(22-17)14-6-5-13(19)10-15(14)20/h4-6,10-11H,1,7-9H2,2-3H3,(H,21,22)/t18-/m1/s1
InChIKeyQZAAVZDKRFUIBP-GOSISDBHSA-N
XLogP5.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one?
The IUPAC name of (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one (CID 153399788) is (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one.
What is the SMILES notation for (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one?
The canonical SMILES for (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one is C=CC[C@](C)(CCC(C)=O)c1ncc(-c2ccc(Br)cc2F)[nH]1.
What is the InChIKey of (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one?
The InChIKey is QZAAVZDKRFUIBP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20BrFN2O/c1-4-8-18(3,9-7-12(2)23)17-21-11-16(22-17)14-6-5-13(19)10-15(14)20/h4-6,10-11H,1,7-9H2,2-3H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one?
(5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one has a molecular weight of 379.27 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-5-methyloct-7-en-2-one is sourced from PubChem (CID 153399788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).