4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one

C22H23ClFNO — CID 155544891

IUPAC4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC2(c3ccc(Cl)cc3)CC2C1)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO/c23-19-7-5-17(6-8-19)22-11-13-25(15-18(22)14-22)12-1-2-21(26)16-3-9-20(24)10-4-16/h3-10,18H,1-2,11-15H2
InChIKeyNIYUXHADMUQBAS-UHFFFAOYSA-N
MW371.88 g/mol
LogP5.11
Rot. Bonds6

About 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one

4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 155544891) has the molecular formula C22H23ClFNO and a molecular weight of 371.88 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID155544891
Molecular FormulaC22H23ClFNO
Molecular Weight371.88 g/mol
Exact Mass371.15
IUPAC Name4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC2(c3ccc(Cl)cc3)CC2C1)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFNO/c23-19-7-5-17(6-8-19)22-11-13-25(15-18(22)14-22)12-1-2-21(26)16-3-9-20(24)10-4-16/h3-10,18H,1-2,11-15H2
InChIKeyNIYUXHADMUQBAS-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.88
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

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Hptp
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Cloroperone Hydrochloride
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Cloroperone
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4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-tetrahydropyridine
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1-(4-Chloro-phenyl)-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 14970536
1-(4-Chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride
CID 134144303
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
CID 1437838
(4-Chloro-phenyl)-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-methanone
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2-{1-[2-(4-Chloro-phenyl)-ethyl]-piperidin-4-yl}-1-(4-fluoro-phenyl)-ethanone
CID 10316441
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CID 10429391

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one (CID 155544891) is 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC2(c3ccc(Cl)cc3)CC2C1)c1ccc(F)cc1.
What is the InChIKey of 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is NIYUXHADMUQBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO/c23-19-7-5-17(6-8-19)22-11-13-25(15-18(22)14-22)12-1-2-21(26)16-3-9-20(24)10-4-16/h3-10,18H,1-2,11-15H2.
What are the key properties of 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one?
4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 371.88 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 155544891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).