(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H24FN3O — CID 92571995

IUPAC(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ncccc32)C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O/c23-17-5-3-16(4-6-17)14-26-18-7-8-19(26)13-22(27,12-18)15-25-11-9-20-21(25)2-1-10-24-20/h1-6,9-11,18-19,27H,7-8,12-15H2/t18-,19+,22?
InChIKeyZEALJAJREGDOGB-QIDMFYOTSA-N
MW365.45 g/mol
LogP3.73
Rot. Bonds4

About (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 92571995) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID92571995
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ncccc32)C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O/c23-17-5-3-16(4-6-17)14-26-18-7-8-19(26)13-22(27,12-18)15-25-11-9-20-21(25)2-1-10-24-20/h1-6,9-11,18-19,27H,7-8,12-15H2/t18-,19+,22?
InChIKeyZEALJAJREGDOGB-QIDMFYOTSA-N
XLogP3.73
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 92571995) is (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(Cn2ccc3ncccc32)C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1.
What is the InChIKey of (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZEALJAJREGDOGB-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-17-5-3-16(4-6-17)14-26-18-7-8-19(26)13-22(27,12-18)15-25-11-9-20-21(25)2-1-10-24-20/h1-6,9-11,18-19,27H,7-8,12-15H2/t18-,19+,22?.
What are the key properties of (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 365.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(4-fluorophenyl)methyl]-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 92571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).