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

C25H24FN3O2 — CID 69147443

IUPAC[4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CC2CC1CN2CCc1ccccn1
InChIInChI=1S/C25H24FN3O2/c26-19-6-10-24(11-7-19)31-23-8-4-18(5-9-23)25(30)29-17-21-15-22(29)16-28(21)14-12-20-3-1-2-13-27-20/h1-11,13,21-22H,12,14-17H2
InChIKeyPUGKHSMVCWZDOP-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.15
Rot. Bonds6

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

[4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 69147443) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID69147443
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name[4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CC2CC1CN2CCc1ccccn1
InChIInChI=1S/C25H24FN3O2/c26-19-6-10-24(11-7-19)31-23-8-4-18(5-9-23)25(30)29-17-21-15-22(29)16-28(21)14-12-20-3-1-2-13-27-20/h1-11,13,21-22H,12,14-17H2
InChIKeyPUGKHSMVCWZDOP-UHFFFAOYSA-N
XLogP4.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 69147443) is [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CC2CC1CN2CCc1ccccn1.
What is the InChIKey of [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is PUGKHSMVCWZDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-19-6-10-24(11-7-19)31-23-8-4-18(5-9-23)25(30)29-17-21-15-22(29)16-28(21)14-12-20-3-1-2-13-27-20/h1-11,13,21-22H,12,14-17H2.
What are the key properties of [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 417.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenoxy)phenyl]-[5-(2-pyridin-2-ylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 69147443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).