(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C23H24ClNO3 — CID 25129459

IUPAC(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc2occ(CN3[C@@H]4CC[C@H]3CC(O)(c3ccc(Cl)cc3)C4)c2c1
InChIInChI=1S/C23H24ClNO3/c1-27-20-8-9-22-21(10-20)15(14-28-22)13-25-18-6-7-19(25)12-23(26,11-18)16-2-4-17(24)5-3-16/h2-5,8-10,14,18-19,26H,6-7,11-13H2,1H3/t18-,19+,23?
InChIKeyWKTBGKZXPNQGKA-LIMIJEPZSA-N
MW397.90 g/mol
LogP5.11
Rot. Bonds4

About (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25129459) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25129459
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc2occ(CN3[C@@H]4CC[C@H]3CC(O)(c3ccc(Cl)cc3)C4)c2c1
InChIInChI=1S/C23H24ClNO3/c1-27-20-8-9-22-21(10-20)15(14-28-22)13-25-18-6-7-19(25)12-23(26,11-18)16-2-4-17(24)5-3-16/h2-5,8-10,14,18-19,26H,6-7,11-13H2,1H3/t18-,19+,23?
InChIKeyWKTBGKZXPNQGKA-LIMIJEPZSA-N
XLogP5.11
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 25129459) is (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc2occ(CN3[C@@H]4CC[C@H]3CC(O)(c3ccc(Cl)cc3)C4)c2c1.
What is the InChIKey of (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is WKTBGKZXPNQGKA-LIMIJEPZSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-27-20-8-9-22-21(10-20)15(14-28-22)13-25-18-6-7-19(25)12-23(26,11-18)16-2-4-17(24)5-3-16/h2-5,8-10,14,18-19,26H,6-7,11-13H2,1H3/t18-,19+,23?.
What are the key properties of (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 397.90 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-chlorophenyl)-8-[(5-methoxy-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25129459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).