8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane

C26H26F2N2O — CID 134788462

IUPAC8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3Cc2cccc(-c3ccc(F)cc3F)c2)cc1
InChIInChI=1S/C26H26F2N2O/c1-31-24-10-8-21(9-11-24)29-16-22-6-7-23(17-29)30(22)15-18-3-2-4-19(13-18)25-12-5-20(27)14-26(25)28/h2-5,8-14,22-23H,6-7,15-17H2,1H3
InChIKeyCPEQDBQZHBFXID-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.49
Rot. Bonds5

About 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane

8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134788462) has the molecular formula C26H26F2N2O and a molecular weight of 420.50 g/mol. Its IUPAC name is 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134788462
Molecular FormulaC26H26F2N2O
Molecular Weight420.50 g/mol
Exact Mass420.20
IUPAC Name8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3Cc2cccc(-c3ccc(F)cc3F)c2)cc1
InChIInChI=1S/C26H26F2N2O/c1-31-24-10-8-21(9-11-24)29-16-22-6-7-23(17-29)30(22)15-18-3-2-4-19(13-18)25-12-5-20(27)14-26(25)28/h2-5,8-14,22-23H,6-7,15-17H2,1H3
InChIKeyCPEQDBQZHBFXID-UHFFFAOYSA-N
XLogP5.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane (CID 134788462) is 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane is COc1ccc(N2CC3CCC(C2)N3Cc2cccc(-c3ccc(F)cc3F)c2)cc1.
What is the InChIKey of 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is CPEQDBQZHBFXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O/c1-31-24-10-8-21(9-11-24)29-16-22-6-7-23(17-29)30(22)15-18-3-2-4-19(13-18)25-12-5-20(27)14-26(25)28/h2-5,8-14,22-23H,6-7,15-17H2,1H3.
What are the key properties of 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane?
8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 420.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(2,4-difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134788462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).