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

C27H28FN3O2S — CID 22022211

IUPAC1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CC2CO2)CN(c2ccc(F)cc2)C12CCN(Cc1ccc(-c3ccccc3)s1)CC2
InChIInChI=1S/C27H28FN3O2S/c28-21-6-8-22(9-7-21)31-19-30(16-23-18-33-23)26(32)27(31)12-14-29(15-13-27)17-24-10-11-25(34-24)20-4-2-1-3-5-20/h1-11,23H,12-19H2
InChIKeyVALSWKMRGNSICV-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.59
Rot. Bonds6

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

1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 22022211) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID22022211
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CC2CO2)CN(c2ccc(F)cc2)C12CCN(Cc1ccc(-c3ccccc3)s1)CC2
InChIInChI=1S/C27H28FN3O2S/c28-21-6-8-22(9-7-21)31-19-30(16-23-18-33-23)26(32)27(31)12-14-29(15-13-27)17-24-10-11-25(34-24)20-4-2-1-3-5-20/h1-11,23H,12-19H2
InChIKeyVALSWKMRGNSICV-UHFFFAOYSA-N
XLogP4.59
TPSA39.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 22022211) is 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CC2CO2)CN(c2ccc(F)cc2)C12CCN(Cc1ccc(-c3ccccc3)s1)CC2.
What is the InChIKey of 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is VALSWKMRGNSICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c28-21-6-8-22(9-7-21)31-19-30(16-23-18-33-23)26(32)27(31)12-14-29(15-13-27)17-24-10-11-25(34-24)20-4-2-1-3-5-20/h1-11,23H,12-19H2.
What are the key properties of 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 477.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(oxiran-2-ylmethyl)-8-[(5-phenylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 22022211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).