3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one

C26H31FN2O2 — CID 129361127

IUPAC3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESCOCCN1CC=CCC2(CCN(Cc3cccc(-c4ccc(F)cc4)c3)CC2)C1=O
InChIInChI=1S/C26H31FN2O2/c1-31-18-17-29-14-3-2-11-26(25(29)30)12-15-28(16-13-26)20-21-5-4-6-23(19-21)22-7-9-24(27)10-8-22/h2-10,19H,11-18,20H2,1H3
InChIKeyMNUBJXILQJDVFM-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.51
Rot. Bonds6

About 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one

3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one (PubChem CID 129361127) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
PubChem CID129361127
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESCOCCN1CC=CCC2(CCN(Cc3cccc(-c4ccc(F)cc4)c3)CC2)C1=O
InChIInChI=1S/C26H31FN2O2/c1-31-18-17-29-14-3-2-11-26(25(29)30)12-15-28(16-13-26)20-21-5-4-6-23(19-21)22-7-9-24(27)10-8-22/h2-10,19H,11-18,20H2,1H3
InChIKeyMNUBJXILQJDVFM-UHFFFAOYSA-N
XLogP4.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The IUPAC name of 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one (CID 129361127) is 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The canonical SMILES for 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one is COCCN1CC=CCC2(CCN(Cc3cccc(-c4ccc(F)cc4)c3)CC2)C1=O.
What is the InChIKey of 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The InChIKey is MNUBJXILQJDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-31-18-17-29-14-3-2-11-26(25(29)30)12-15-28(16-13-26)20-21-5-4-6-23(19-21)22-7-9-24(27)10-8-22/h2-10,19H,11-18,20H2,1H3.
What are the key properties of 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one has a molecular weight of 422.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one is sourced from PubChem (CID 129361127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).