[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone

C22H25FN2O — CID 77094256

IUPAC[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone
SMILESCN(C)C1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3cccc(F)c3)cc1)C2
InChIInChI=1S/C22H25FN2O/c1-24(2)21-18-10-11-19(21)14-25(13-18)22(26)16-8-6-15(7-9-16)17-4-3-5-20(23)12-17/h3-9,12,18-19,21H,10-11,13-14H2,1-2H3/t18-,19+,21?
InChIKeyXSCHHQOECDJOGB-PMSBKCLSSA-N
MW352.45 g/mol
LogP3.90
Rot. Bonds3

About [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone

[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone (PubChem CID 77094256) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone
PubChem CID77094256
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone
SMILESCN(C)C1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3cccc(F)c3)cc1)C2
InChIInChI=1S/C22H25FN2O/c1-24(2)21-18-10-11-19(21)14-25(13-18)22(26)16-8-6-15(7-9-16)17-4-3-5-20(23)12-17/h3-9,12,18-19,21H,10-11,13-14H2,1-2H3/t18-,19+,21?
InChIKeyXSCHHQOECDJOGB-PMSBKCLSSA-N
XLogP3.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone?
The IUPAC name of [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone (CID 77094256) is [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone?
The canonical SMILES for [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone is CN(C)C1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3cccc(F)c3)cc1)C2.
What is the InChIKey of [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone?
The InChIKey is XSCHHQOECDJOGB-PMSBKCLSSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-24(2)21-18-10-11-19(21)14-25(13-18)22(26)16-8-6-15(7-9-16)17-4-3-5-20(23)12-17/h3-9,12,18-19,21H,10-11,13-14H2,1-2H3/t18-,19+,21?.
What are the key properties of [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone?
[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone has a molecular weight of 352.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[4-(3-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 77094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).