(3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine

C18H25FN2 — CID 166670902

IUPAC(3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine
SMILESC=CCC1(C)CCN(/C2=C/C=N\C(C)/C(F)=C\C2=C)CC1
InChIInChI=1S/C18H25FN2/c1-5-7-18(4)8-11-21(12-9-18)17-6-10-20-15(3)16(19)13-14(17)2/h5-6,10,13,15H,1-2,7-9,11-12H2,3-4H3/b16-13+,17-6+,20-10-
InChIKeyGXIQYHHEYJWUJZ-VZRQGRQWSA-N
MW288.41 g/mol
LogP4.43
Rot. Bonds3

About (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine

(3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine (PubChem CID 166670902) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine.

Molecular Properties

Compound Name(3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine
PubChem CID166670902
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name(3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine
SMILESC=CCC1(C)CCN(/C2=C/C=N\C(C)/C(F)=C\C2=C)CC1
InChIInChI=1S/C18H25FN2/c1-5-7-18(4)8-11-21(12-9-18)17-6-10-20-15(3)16(19)13-14(17)2/h5-6,10,13,15H,1-2,7-9,11-12H2,3-4H3/b16-13+,17-6+,20-10-
InChIKeyGXIQYHHEYJWUJZ-VZRQGRQWSA-N
XLogP4.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine?
The IUPAC name of (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine (CID 166670902) is (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine.
What is the SMILES notation for (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine?
The canonical SMILES for (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine is C=CCC1(C)CCN(/C2=C/C=N\C(C)/C(F)=C\C2=C)CC1.
What is the InChIKey of (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine?
The InChIKey is GXIQYHHEYJWUJZ-VZRQGRQWSA-N. The full InChI is InChI=1S/C18H25FN2/c1-5-7-18(4)8-11-21(12-9-18)17-6-10-20-15(3)16(19)13-14(17)2/h5-6,10,13,15H,1-2,7-9,11-12H2,3-4H3/b16-13+,17-6+,20-10-.
What are the key properties of (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine?
(3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine has a molecular weight of 288.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-fluoro-2-methyl-5-methylidene-6-(4-methyl-4-prop-2-enylpiperidin-1-yl)-2H-azocine is sourced from PubChem (CID 166670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).