[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C28H32FN3O2 — CID 124989176

IUPAC[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C28H32FN3O2/c29-25-6-2-1-4-22(25)19-28(10-14-34-15-11-28)27(33)32-23-7-8-24(32)18-20(17-23)16-21-5-3-13-31-26(21)9-12-30-31/h1-6,9,12-13,20,23-24H,7-8,10-11,14-19H2/t23-,24-/m0/s1
InChIKeyOSKQJUSBFGZUQL-ZEQRLZLVSA-N
MW461.58 g/mol
LogP4.82
Rot. Bonds5

About [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 124989176) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID124989176
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C28H32FN3O2/c29-25-6-2-1-4-22(25)19-28(10-14-34-15-11-28)27(33)32-23-7-8-24(32)18-20(17-23)16-21-5-3-13-31-26(21)9-12-30-31/h1-6,9,12-13,20,23-24H,7-8,10-11,14-19H2/t23-,24-/m0/s1
InChIKeyOSKQJUSBFGZUQL-ZEQRLZLVSA-N
XLogP4.82
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

(4-benzyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 125019041
[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 124961484
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129454694
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 110148840
(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 124973779
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125000761
[1-(4-fluorophenyl)cyclopentyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124981073

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 124989176) is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2)C1(Cc2ccccc2F)CCOCC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is OSKQJUSBFGZUQL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-25-6-2-1-4-22(25)19-28(10-14-34-15-11-28)27(33)32-23-7-8-24(32)18-20(17-23)16-21-5-3-13-31-26(21)9-12-30-31/h1-6,9,12-13,20,23-24H,7-8,10-11,14-19H2/t23-,24-/m0/s1.
What are the key properties of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 461.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(1S,5S)-3-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 124989176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).