3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C22H21ClFNO2 — CID 44569127

IUPAC3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1coc2ccc(F)cc12
InChIInChI=1S/C22H21ClFNO2/c23-16-3-1-15(2-4-16)22(26)10-18-6-7-19(11-22)25(18)12-14-13-27-21-8-5-17(24)9-20(14)21/h1-5,8-9,13,18-19,26H,6-7,10-12H2
InChIKeyYHMDCFXONGIJED-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.24
Rot. Bonds3

About 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 44569127) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID44569127
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1coc2ccc(F)cc12
InChIInChI=1S/C22H21ClFNO2/c23-16-3-1-15(2-4-16)22(26)10-18-6-7-19(11-22)25(18)12-14-13-27-21-8-5-17(24)9-20(14)21/h1-5,8-9,13,18-19,26H,6-7,10-12H2
InChIKeyYHMDCFXONGIJED-UHFFFAOYSA-N
XLogP5.24
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 44569127) is 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1coc2ccc(F)cc12.
What is the InChIKey of 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is YHMDCFXONGIJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c23-16-3-1-15(2-4-16)22(26)10-18-6-7-19(11-22)25(18)12-14-13-27-21-8-5-17(24)9-20(14)21/h1-5,8-9,13,18-19,26H,6-7,10-12H2.
What are the key properties of 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 385.87 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 44569127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).