8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C24H30FNO3 — CID 46955314

IUPAC8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOc1cc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)c(C)cc1OC
InChIInChI=1S/C24H30FNO3/c1-4-29-23-12-17(16(2)11-22(23)28-3)15-26-20-9-10-21(26)14-24(27,13-20)18-5-7-19(25)8-6-18/h5-8,11-12,20-21,27H,4,9-10,13-15H2,1-3H3
InChIKeySMDFUIRWMAZQNF-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.56
Rot. Bonds6

About 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46955314) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46955314
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOc1cc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)c(C)cc1OC
InChIInChI=1S/C24H30FNO3/c1-4-29-23-12-17(16(2)11-22(23)28-3)15-26-20-9-10-21(26)14-24(27,13-20)18-5-7-19(25)8-6-18/h5-8,11-12,20-21,27H,4,9-10,13-15H2,1-3H3
InChIKeySMDFUIRWMAZQNF-UHFFFAOYSA-N
XLogP4.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 46955314) is 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CCOc1cc(CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)c(C)cc1OC.
What is the InChIKey of 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SMDFUIRWMAZQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-4-29-23-12-17(16(2)11-22(23)28-3)15-26-20-9-10-21(26)14-24(27,13-20)18-5-7-19(25)8-6-18/h5-8,11-12,20-21,27H,4,9-10,13-15H2,1-3H3.
What are the key properties of 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 399.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46955314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).