4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol

C22H25ClFNO — CID 22405811

IUPAC4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CC2CC(c3cccc(Cl)c3)C2C1)c1ccc(F)cc1
InChIInChI=1S/C22H25ClFNO/c23-18-4-1-3-16(11-18)20-12-17-13-25(14-21(17)20)10-2-5-22(26)15-6-8-19(24)9-7-15/h1,3-4,6-9,11,17,20-22,26H,2,5,10,12-14H2
InChIKeyNHUILNTYODFAOB-UHFFFAOYSA-N
MW373.90 g/mol
LogP5.03
Rot. Bonds6

About 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol

4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 22405811) has the molecular formula C22H25ClFNO and a molecular weight of 373.90 g/mol. Its IUPAC name is 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID22405811
Molecular FormulaC22H25ClFNO
Molecular Weight373.90 g/mol
Exact Mass373.16
IUPAC Name4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CC2CC(c3cccc(Cl)c3)C2C1)c1ccc(F)cc1
InChIInChI=1S/C22H25ClFNO/c23-18-4-1-3-16(11-18)20-12-17-13-25(14-21(17)20)10-2-5-22(26)15-6-8-19(24)9-7-15/h1,3-4,6-9,11,17,20-22,26H,2,5,10,12-14H2
InChIKeyNHUILNTYODFAOB-UHFFFAOYSA-N
XLogP5.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.90
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol (CID 22405811) is 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol is OC(CCCN1CC2CC(c3cccc(Cl)c3)C2C1)c1ccc(F)cc1.
What is the InChIKey of 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is NHUILNTYODFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO/c23-18-4-1-3-16(11-18)20-12-17-13-25(14-21(17)20)10-2-5-22(26)15-6-8-19(24)9-7-15/h1,3-4,6-9,11,17,20-22,26H,2,5,10,12-14H2.
What are the key properties of 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 373.90 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 22405811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).