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

C22H21ClFNO2 — CID 24767784

IUPAC(1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIInChI=1S/C22H21ClFNO2/c23-16-3-1-15(2-4-16)22(26)10-18-6-7-19(11-22)25(18)12-14-13-27-21-8-5-17(24)9-20(14)21/h1-5,8-9,13,18-19,26H,6-7,10-12H2/t18-,19+,22?
InChIKeyYHMDCFXONGIJED-QIDMFYOTSA-N
MW385.87 g/mol
LogP5.24
Rot. Bonds3

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

(1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 24767784) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID24767784
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name(1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12
InChIInChI=1S/C22H21ClFNO2/c23-16-3-1-15(2-4-16)22(26)10-18-6-7-19(11-22)25(18)12-14-13-27-21-8-5-17(24)9-20(14)21/h1-5,8-9,13,18-19,26H,6-7,10-12H2/t18-,19+,22?
InChIKeyYHMDCFXONGIJED-QIDMFYOTSA-N
XLogP5.24
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 25129111
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CID 25130157
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CID 25130509
CID 25130509
CID 25129113
CID 25129113
CID 25129458
CID 25129458
CID 25129459
CID 25129459
CID 25129460
CID 25129460
CID 25130159
CID 25130159
CID 44438233
CID 44438233
CID 44438234
CID 44438234
CID 137641816
CID 137641816

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 24767784) is (1S,5R)-3-(4-chlorophenyl)-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-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc(F)cc12.
What is the InChIKey of (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is YHMDCFXONGIJED-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c23-16-3-1-15(2-4-16)22(26)10-18-6-7-19(11-22)25(18)12-14-13-27-21-8-5-17(24)9-20(14)21/h1-5,8-9,13,18-19,26H,6-7,10-12H2/t18-,19+,22?.
What are the key properties of (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 385.87 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-chlorophenyl)-8-[(5-fluoro-1-benzofuran-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 24767784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).