8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane

C31H37FN2O2 — CID 68720881

IUPAC8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
SMILESCCOc1cc(CN2CCC3(CC2)CCN(c2ccccc2)C3)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H37FN2O2/c1-3-35-28-20-24(21-29(36-4-2)30(28)25-10-12-26(32)13-11-25)22-33-17-14-31(15-18-33)16-19-34(23-31)27-8-6-5-7-9-27/h5-13,20-21H,3-4,14-19,22-23H2,1-2H3
InChIKeyXZIBTNZOSCPIKW-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.78
Rot. Bonds8

About 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane

8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane (PubChem CID 68720881) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
PubChem CID68720881
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
SMILESCCOc1cc(CN2CCC3(CC2)CCN(c2ccccc2)C3)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H37FN2O2/c1-3-35-28-20-24(21-29(36-4-2)30(28)25-10-12-26(32)13-11-25)22-33-17-14-31(15-18-33)16-19-34(23-31)27-8-6-5-7-9-27/h5-13,20-21H,3-4,14-19,22-23H2,1-2H3
InChIKeyXZIBTNZOSCPIKW-UHFFFAOYSA-N
XLogP6.78
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane (CID 68720881) is 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane is CCOc1cc(CN2CCC3(CC2)CCN(c2ccccc2)C3)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
The InChIKey is XZIBTNZOSCPIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-3-35-28-20-24(21-29(36-4-2)30(28)25-10-12-26(32)13-11-25)22-33-17-14-31(15-18-33)16-19-34(23-31)27-8-6-5-7-9-27/h5-13,20-21H,3-4,14-19,22-23H2,1-2H3.
What are the key properties of 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane?
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane has a molecular weight of 488.65 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 68720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).