(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H21Cl2NO2 — CID 25130159

IUPAC(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIInChI=1S/C22H21Cl2NO2/c23-19-6-3-5-18(21(19)24)22(26)10-15-8-9-16(11-22)25(15)12-14-13-27-20-7-2-1-4-17(14)20/h1-7,13,15-16,26H,8-12H2/t15-,16+,22?
InChIKeyGMEKBIQFYDAEOK-XVQYUUQNSA-N
MW402.32 g/mol
LogP5.75
Rot. Bonds3

About (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25130159) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25130159
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Name(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIInChI=1S/C22H21Cl2NO2/c23-19-6-3-5-18(21(19)24)22(26)10-15-8-9-16(11-22)25(15)12-14-13-27-20-7-2-1-4-17(14)20/h1-7,13,15-16,26H,8-12H2/t15-,16+,22?
InChIKeyGMEKBIQFYDAEOK-XVQYUUQNSA-N
XLogP5.75
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 25130159) is (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12.
What is the InChIKey of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GMEKBIQFYDAEOK-XVQYUUQNSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c23-19-6-3-5-18(21(19)24)22(26)10-15-8-9-16(11-22)25(15)12-14-13-27-20-7-2-1-4-17(14)20/h1-7,13,15-16,26H,8-12H2/t15-,16+,22?.
What are the key properties of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 402.32 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25130159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).