(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H21Cl2NO2 — CID 25129111

IUPAC(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIInChI=1S/C22H21Cl2NO2/c23-19-8-5-15(9-20(19)24)22(26)10-16-6-7-17(11-22)25(16)12-14-13-27-21-4-2-1-3-18(14)21/h1-5,8-9,13,16-17,26H,6-7,10-12H2/t16-,17+,22?
InChIKeyYQJSOEKFOQHZGK-AQKKSAQBSA-N
MW402.32 g/mol
LogP5.75
Rot. Bonds3

About (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25129111) 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-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25129111
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Name(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIInChI=1S/C22H21Cl2NO2/c23-19-8-5-15(9-20(19)24)22(26)10-16-6-7-17(11-22)25(16)12-14-13-27-21-4-2-1-3-18(14)21/h1-5,8-9,13,16-17,26H,6-7,10-12H2/t16-,17+,22?
InChIKeyYQJSOEKFOQHZGK-AQKKSAQBSA-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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Related Compounds

(1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 24767784
(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 25130157
(1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 25130509
(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 25129113
(1S,5R)-8-(benzo[g][1]benzofuran-3-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 25129458
(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 25129459
(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 25129460
(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 25130159
1-[(1-Benzofuran-3-yl)methyl]-4-(3,4-dichlorophenyl)piperidin-4-ol
CID 44438233
1-[(1-Benzofuran-3-yl)methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 44438234
(E)-N-(1-benzofuran-3-ylmethyl)-3-(2,4-dichlorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137641816
(E)-N-(1-benzofuran-3-ylmethyl)-3-(2-chlorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137657879

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 25129111) is (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12.
What is the InChIKey of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is YQJSOEKFOQHZGK-AQKKSAQBSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c23-19-8-5-15(9-20(19)24)22(26)10-16-6-7-17(11-22)25(16)12-14-13-27-21-4-2-1-3-18(14)21/h1-5,8-9,13,16-17,26H,6-7,10-12H2/t16-,17+,22?.
What are the key properties of (1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-8-(1-benzofuran-3-ylmethyl)-3-(3,4-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-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25129111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).