(1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H23FN2O — CID 25129809

IUPAC(1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H23FN2O/c23-17-7-5-16(6-8-17)22(26)11-18-9-10-19(12-22)25(18)14-15-13-24-21-4-2-1-3-20(15)21/h1-8,13,18-19,24,26H,9-12,14H2/t18-,19+,22?
InChIKeyLEBXHMQTGORPIS-QIDMFYOTSA-N
MW350.44 g/mol
LogP4.32
Rot. Bonds3

About (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25129809) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25129809
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name(1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H23FN2O/c23-17-7-5-16(6-8-17)22(26)11-18-9-10-19(12-22)25(18)14-15-13-24-21-4-2-1-3-20(15)21/h1-8,13,18-19,24,26H,9-12,14H2/t18-,19+,22?
InChIKeyLEBXHMQTGORPIS-QIDMFYOTSA-N
XLogP4.32
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 25129809) is (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12.
What is the InChIKey of (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is LEBXHMQTGORPIS-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H23FN2O/c23-17-7-5-16(6-8-17)22(26)11-18-9-10-19(12-22)25(18)14-15-13-24-21-4-2-1-3-20(15)21/h1-8,13,18-19,24,26H,9-12,14H2/t18-,19+,22?.
What are the key properties of (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 350.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-fluorophenyl)-8-(1H-indol-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25129809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).