4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one

C22H25FN2O — CID 70187914

IUPAC4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
SMILESNc1ccccc1C12CCC1CN(CCCC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C22H25FN2O/c23-18-9-7-16(8-10-18)21(26)6-3-13-25-14-17-11-12-22(17,15-25)19-4-1-2-5-20(19)24/h1-2,4-5,7-10,17H,3,6,11-15,24H2
InChIKeyLSLCUKAPKGRJJV-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.03
Rot. Bonds6

About 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one

4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 70187914) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID70187914
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
SMILESNc1ccccc1C12CCC1CN(CCCC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C22H25FN2O/c23-18-9-7-16(8-10-18)21(26)6-3-13-25-14-17-11-12-22(17,15-25)19-4-1-2-5-20(19)24/h1-2,4-5,7-10,17H,3,6,11-15,24H2
InChIKeyLSLCUKAPKGRJJV-UHFFFAOYSA-N
XLogP4.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]butan-1-one
CID 54014448
4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 23619163
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
CID 1145579
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70055338

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one (CID 70187914) is 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one is Nc1ccccc1C12CCC1CN(CCCC(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is LSLCUKAPKGRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-18-9-7-16(8-10-18)21(26)6-3-13-25-14-17-11-12-22(17,15-25)19-4-1-2-5-20(19)24/h1-2,4-5,7-10,17H,3,6,11-15,24H2.
What are the key properties of 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 352.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 70187914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).