(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C24H30FNO3 — CID 51504275

IUPAC(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c(C)cc1OC
InChIInChI=1S/C24H30FNO3/c1-4-29-23-11-17(16(2)10-22(23)28-3)15-26-20-8-9-21(26)14-24(27,13-20)18-6-5-7-19(25)12-18/h5-7,10-12,20-21,27H,4,8-9,13-15H2,1-3H3/t20-,21+,24?
InChIKeyDANJXONNGUFQRI-SVGJNIJCSA-N
MW399.51 g/mol
LogP4.56
Rot. Bonds6

About (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51504275) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51504275
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c(C)cc1OC
InChIInChI=1S/C24H30FNO3/c1-4-29-23-11-17(16(2)10-22(23)28-3)15-26-20-8-9-21(26)14-24(27,13-20)18-6-5-7-19(25)12-18/h5-7,10-12,20-21,27H,4,8-9,13-15H2,1-3H3/t20-,21+,24?
InChIKeyDANJXONNGUFQRI-SVGJNIJCSA-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 (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 51504275) is (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c(C)cc1OC.
What is the InChIKey of (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is DANJXONNGUFQRI-SVGJNIJCSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-4-29-23-11-17(16(2)10-22(23)28-3)15-26-20-8-9-21(26)14-24(27,13-20)18-6-5-7-19(25)12-18/h5-7,10-12,20-21,27H,4,8-9,13-15H2,1-3H3/t20-,21+,24?.
What are the key properties of (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-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 (1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51504275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).