[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone

C21H22FNOS — CID 143948110

IUPAC[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone
SMILESCSc1cccc(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)c1
InChIInChI=1S/C21H22FNOS/c1-25-20-4-2-3-15(13-20)21(24)23-18-9-10-19(23)12-16(11-18)14-5-7-17(22)8-6-14/h2-8,13,16,18-19H,9-12H2,1H3
InChIKeySSAZBMQVQAKHOR-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.10
Rot. Bonds3

About [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone

[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone (PubChem CID 143948110) has the molecular formula C21H22FNOS and a molecular weight of 355.48 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone
PubChem CID143948110
Molecular FormulaC21H22FNOS
Molecular Weight355.48 g/mol
Exact Mass355.14
IUPAC Name[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone
SMILESCSc1cccc(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)c1
InChIInChI=1S/C21H22FNOS/c1-25-20-4-2-3-15(13-20)21(24)23-18-9-10-19(23)12-16(11-18)14-5-7-17(22)8-6-14/h2-8,13,16,18-19H,9-12H2,1H3
InChIKeySSAZBMQVQAKHOR-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066971
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 46179590
[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 98067004
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-3-ylmethanone
CID 16674981
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxy-3-methylphenyl)methanone
CID 77401889
6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 77401853
1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 77401893
(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 75164100
3-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-methyl-1H-pyridin-2-one
CID 98067126
[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 45273886
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 66996834
[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-quinolin-5-ylmethanone
CID 98066976

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone (CID 143948110) is [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone is CSc1cccc(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)c1.
What is the InChIKey of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone?
The InChIKey is SSAZBMQVQAKHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNOS/c1-25-20-4-2-3-15(13-20)21(24)23-18-9-10-19(23)12-16(11-18)14-5-7-17(22)8-6-14/h2-8,13,16,18-19H,9-12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone?
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone has a molecular weight of 355.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylsulfanylphenyl)methanone is sourced from PubChem (CID 143948110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).