[5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone

C26H24ClFN2O2 — CID 69148606

IUPAC[5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CC2CC1CN2CCc1ccccc1Cl
InChIInChI=1S/C26H24ClFN2O2/c27-25-4-2-1-3-18(25)13-14-29-16-22-15-21(29)17-30(22)26(31)19-5-9-23(10-6-19)32-24-11-7-20(28)8-12-24/h1-12,21-22H,13-17H2
InChIKeyWMROXMSKYQHFRV-UHFFFAOYSA-N
MW450.94 g/mol
LogP5.41
Rot. Bonds6

About [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone

[5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone (PubChem CID 69148606) has the molecular formula C26H24ClFN2O2 and a molecular weight of 450.94 g/mol. Its IUPAC name is [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone.

Molecular Properties

Compound Name[5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone
PubChem CID69148606
Molecular FormulaC26H24ClFN2O2
Molecular Weight450.94 g/mol
Exact Mass450.15
IUPAC Name[5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CC2CC1CN2CCc1ccccc1Cl
InChIInChI=1S/C26H24ClFN2O2/c27-25-4-2-1-3-18(25)13-14-29-16-22-15-21(29)17-30(22)26(31)19-5-9-23(10-6-19)32-24-11-7-20(28)8-12-24/h1-12,21-22H,13-17H2
InChIKeyWMROXMSKYQHFRV-UHFFFAOYSA-N
XLogP5.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone?
The IUPAC name of [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone (CID 69148606) is [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone.
What is the SMILES notation for [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone?
The canonical SMILES for [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone is O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CC2CC1CN2CCc1ccccc1Cl.
What is the InChIKey of [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone?
The InChIKey is WMROXMSKYQHFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O2/c27-25-4-2-1-3-18(25)13-14-29-16-22-15-21(29)17-30(22)26(31)19-5-9-23(10-6-19)32-24-11-7-20(28)8-12-24/h1-12,21-22H,13-17H2.
What are the key properties of [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone?
[5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone has a molecular weight of 450.94 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-chlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(4-fluorophenoxy)phenyl]methanone is sourced from PubChem (CID 69148606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).