(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine

C15H21FN2 — CID 154987711

IUPAC(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
SMILESC=C1/C=C\C=C/NC2=C1CCN(CC(C)(C)F)C2
InChIInChI=1S/C15H21FN2/c1-12-6-4-5-8-17-14-10-18(9-7-13(12)14)11-15(2,3)16/h4-6,8,17H,1,7,9-11H2,2-3H3/b6-4-,8-5-
InChIKeyLXYMANDOMPSOQY-VXWIUBPCSA-N
MW248.34 g/mol
LogP2.92
Rot. Bonds2

About (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine

(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine (PubChem CID 154987711) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine.

Molecular Properties

Compound Name(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
PubChem CID154987711
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
SMILESC=C1/C=C\C=C/NC2=C1CCN(CC(C)(C)F)C2
InChIInChI=1S/C15H21FN2/c1-12-6-4-5-8-17-14-10-18(9-7-13(12)14)11-15(2,3)16/h4-6,8,17H,1,7,9-11H2,2-3H3/b6-4-,8-5-
InChIKeyLXYMANDOMPSOQY-VXWIUBPCSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine?
The IUPAC name of (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine (CID 154987711) is (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine.
What is the SMILES notation for (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine?
The canonical SMILES for (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine is C=C1/C=C\C=C/NC2=C1CCN(CC(C)(C)F)C2.
What is the InChIKey of (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine?
The InChIKey is LXYMANDOMPSOQY-VXWIUBPCSA-N. The full InChI is InChI=1S/C15H21FN2/c1-12-6-4-5-8-17-14-10-18(9-7-13(12)14)11-15(2,3)16/h4-6,8,17H,1,7,9-11H2,2-3H3/b6-4-,8-5-.
What are the key properties of (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine?
(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine has a molecular weight of 248.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine is sourced from PubChem (CID 154987711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).