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

C22H20Cl2FNO2 — CID 25130509

IUPAC(1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIInChI=1S/C22H20Cl2FNO2/c23-19-5-1-14(7-20(19)24)22(27)9-16-3-4-17(10-22)26(16)11-13-12-28-21-6-2-15(25)8-18(13)21/h1-2,5-8,12,16-17,27H,3-4,9-11H2/t16-,17+,22?
InChIKeyCYOBJTAQBGDFGU-AQKKSAQBSA-N
MW420.31 g/mol
LogP5.89
Rot. Bonds3

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

(1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25130509) has the molecular formula C22H20Cl2FNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25130509
Molecular FormulaC22H20Cl2FNO2
Molecular Weight420.31 g/mol
Exact Mass419.09
IUPAC Name(1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIInChI=1S/C22H20Cl2FNO2/c23-19-5-1-14(7-20(19)24)22(27)9-16-3-4-17(10-22)26(16)11-13-12-28-21-6-2-15(25)8-18(13)21/h1-2,5-8,12,16-17,27H,3-4,9-11H2/t16-,17+,22?
InChIKeyCYOBJTAQBGDFGU-AQKKSAQBSA-N
XLogP5.89
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 25130509) is (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12.
What is the InChIKey of (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CYOBJTAQBGDFGU-AQKKSAQBSA-N. The full InChI is InChI=1S/C22H20Cl2FNO2/c23-19-5-1-14(7-20(19)24)22(27)9-16-3-4-17(10-22)26(16)11-13-12-28-21-6-2-15(25)8-18(13)21/h1-2,5-8,12,16-17,27H,3-4,9-11H2/t16-,17+,22?.
What are the key properties of (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 420.31 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3,4-dichlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25130509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).