4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene

C23H36FNO — CID 155347347

IUPAC4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene
SMILESCC(C)(F)COC1=CCC2=C(C=C1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C23H36FNO/c1-23(2,24)18-26-22-10-8-20-13-16-25(17-14-21(20)9-11-22)15-12-19-6-4-3-5-7-19/h8,10-11,19H,3-7,9,12-18H2,1-2H3
InChIKeyURLDIUJIKHMKSL-UHFFFAOYSA-N
MW361.55 g/mol
LogP5.96
Rot. Bonds6

About 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene

4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene (PubChem CID 155347347) has the molecular formula C23H36FNO and a molecular weight of 361.55 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene
PubChem CID155347347
Molecular FormulaC23H36FNO
Molecular Weight361.55 g/mol
Exact Mass361.28
IUPAC Name4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene
SMILESCC(C)(F)COC1=CCC2=C(C=C1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C23H36FNO/c1-23(2,24)18-26-22-10-8-20-13-16-25(17-14-21(20)9-11-22)15-12-19-6-4-3-5-7-19/h8,10-11,19H,3-7,9,12-18H2,1-2H3
InChIKeyURLDIUJIKHMKSL-UHFFFAOYSA-N
XLogP5.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene?
The IUPAC name of 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene (CID 155347347) is 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene.
What is the SMILES notation for 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene?
The canonical SMILES for 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene is CC(C)(F)COC1=CCC2=C(C=C1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene?
The InChIKey is URLDIUJIKHMKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO/c1-23(2,24)18-26-22-10-8-20-13-16-25(17-14-21(20)9-11-22)15-12-19-6-4-3-5-7-19/h8,10-11,19H,3-7,9,12-18H2,1-2H3.
What are the key properties of 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene?
4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene has a molecular weight of 361.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-10-(2-fluoro-2-methylpropoxy)-4-azabicyclo[5.5.0]dodeca-1(7),8,10-triene is sourced from PubChem (CID 155347347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).