3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane

C22H26FN — CID 22405840

IUPAC3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc(CCCCN2CC3CC(c4ccccc4)C3C2)cc1
InChIInChI=1S/C22H26FN/c23-20-11-9-17(10-12-20)6-4-5-13-24-15-19-14-21(22(19)16-24)18-7-2-1-3-8-18/h1-3,7-12,19,21-22H,4-6,13-16H2
InChIKeyPESUDGPFGMSVHX-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.88
Rot. Bonds6

About 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane

3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane (PubChem CID 22405840) has the molecular formula C22H26FN and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane
PubChem CID22405840
Molecular FormulaC22H26FN
Molecular Weight323.46 g/mol
Exact Mass323.20
IUPAC Name3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc(CCCCN2CC3CC(c4ccccc4)C3C2)cc1
InChIInChI=1S/C22H26FN/c23-20-11-9-17(10-12-20)6-4-5-13-24-15-19-14-21(22(19)16-24)18-7-2-1-3-8-18/h1-3,7-12,19,21-22H,4-6,13-16H2
InChIKeyPESUDGPFGMSVHX-UHFFFAOYSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane (CID 22405840) is 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane is Fc1ccc(CCCCN2CC3CC(c4ccccc4)C3C2)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane?
The InChIKey is PESUDGPFGMSVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN/c23-20-11-9-17(10-12-20)6-4-5-13-24-15-19-14-21(22(19)16-24)18-7-2-1-3-8-18/h1-3,7-12,19,21-22H,4-6,13-16H2.
What are the key properties of 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane?
3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane has a molecular weight of 323.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 22405840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).