2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C20H21FN4O3 — CID 91906965

IUPAC2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(COc1ccccc1)N1CCC2(CC1)NC(=O)N(c1cccc(F)c1)N2
InChIInChI=1S/C20H21FN4O3/c21-15-5-4-6-16(13-15)25-19(27)22-20(23-25)9-11-24(12-10-20)18(26)14-28-17-7-2-1-3-8-17/h1-8,13,23H,9-12,14H2,(H,22,27)
InChIKeyNULKKBUTRXYLNM-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.26
Rot. Bonds4

About 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91906965) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91906965
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(COc1ccccc1)N1CCC2(CC1)NC(=O)N(c1cccc(F)c1)N2
InChIInChI=1S/C20H21FN4O3/c21-15-5-4-6-16(13-15)25-19(27)22-20(23-25)9-11-24(12-10-20)18(26)14-28-17-7-2-1-3-8-17/h1-8,13,23H,9-12,14H2,(H,22,27)
InChIKeyNULKKBUTRXYLNM-UHFFFAOYSA-N
XLogP2.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91906965) is 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is O=C(COc1ccccc1)N1CCC2(CC1)NC(=O)N(c1cccc(F)c1)N2.
What is the InChIKey of 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is NULKKBUTRXYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-15-5-4-6-16(13-15)25-19(27)22-20(23-25)9-11-24(12-10-20)18(26)14-28-17-7-2-1-3-8-17/h1-8,13,23H,9-12,14H2,(H,22,27).
What are the key properties of 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 384.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-(2-phenoxyacetyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91906965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).