1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one

C28H36FN3O2 — CID 58667050

IUPAC1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1c(C)c(C)c(CN2CCC3(CC2)C(=O)N(C[C@@H]2CO2)CN3c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C28H36FN3O2/c1-18-19(2)21(4)26(22(5)20(18)3)15-30-12-10-28(11-13-30)27(33)31(14-25-16-34-25)17-32(28)24-8-6-23(29)7-9-24/h6-9,25H,10-17H2,1-5H3/t25-/m1/s1
InChIKeyFNZYDLZGXJPPFZ-RUZDIDTESA-N
MW465.61 g/mol
LogP4.41
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58667050) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID58667050
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1c(C)c(C)c(CN2CCC3(CC2)C(=O)N(C[C@@H]2CO2)CN3c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C28H36FN3O2/c1-18-19(2)21(4)26(22(5)20(18)3)15-30-12-10-28(11-13-30)27(33)31(14-25-16-34-25)17-32(28)24-8-6-23(29)7-9-24/h6-9,25H,10-17H2,1-5H3/t25-/m1/s1
InChIKeyFNZYDLZGXJPPFZ-RUZDIDTESA-N
XLogP4.41
TPSA39.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 58667050) is 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1c(C)c(C)c(CN2CCC3(CC2)C(=O)N(C[C@@H]2CO2)CN3c2ccc(F)cc2)c(C)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FNZYDLZGXJPPFZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-18-19(2)21(4)26(22(5)20(18)3)15-30-12-10-28(11-13-30)27(33)31(14-25-16-34-25)17-32(28)24-8-6-23(29)7-9-24/h6-9,25H,10-17H2,1-5H3/t25-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 465.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58667050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).