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

C26H24ClNO2 — CID 25129460

IUPAC(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C26H24ClNO2/c27-20-8-6-19(7-9-20)26(29)13-21-10-11-22(14-26)28(21)15-18-16-30-24-12-5-17-3-1-2-4-23(17)25(18)24/h1-9,12,16,21-22,29H,10-11,13-15H2/t21-,22+,26?
InChIKeyOBLDKFKTBGJWKJ-KMXBQNHCSA-N
MW417.94 g/mol
LogP6.25
Rot. Bonds3

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

(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25129460) has the molecular formula C26H24ClNO2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25129460
Molecular FormulaC26H24ClNO2
Molecular Weight417.94 g/mol
Exact Mass417.15
IUPAC Name(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C26H24ClNO2/c27-20-8-6-19(7-9-20)26(29)13-21-10-11-22(14-26)28(21)15-18-16-30-24-12-5-17-3-1-2-4-23(17)25(18)24/h1-9,12,16,21-22,29H,10-11,13-15H2/t21-,22+,26?
InChIKeyOBLDKFKTBGJWKJ-KMXBQNHCSA-N
XLogP6.25
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 25129460) is (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12.
What is the InChIKey of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is OBLDKFKTBGJWKJ-KMXBQNHCSA-N. The full InChI is InChI=1S/C26H24ClNO2/c27-20-8-6-19(7-9-20)26(29)13-21-10-11-22(14-26)28(21)15-18-16-30-24-12-5-17-3-1-2-4-23(17)25(18)24/h1-9,12,16,21-22,29H,10-11,13-15H2/t21-,22+,26?.
What are the key properties of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 417.94 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25129460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).