2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C20H20ClFN4O3 — CID 91891000

IUPAC2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(COc1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C20H20ClFN4O3/c21-16-3-1-2-4-17(16)26-19(28)23-20(24-26)9-11-25(12-10-20)18(27)13-29-15-7-5-14(22)6-8-15/h1-8,24H,9-13H2,(H,23,28)
InChIKeyXNGOVCSAECHQOX-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.91
Rot. Bonds4

About 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one

2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891000) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891000
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(COc1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C20H20ClFN4O3/c21-16-3-1-2-4-17(16)26-19(28)23-20(24-26)9-11-25(12-10-20)18(27)13-29-15-7-5-14(22)6-8-15/h1-8,24H,9-13H2,(H,23,28)
InChIKeyXNGOVCSAECHQOX-UHFFFAOYSA-N
XLogP2.91
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891000) is 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is O=C(COc1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2.
What is the InChIKey of 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is XNGOVCSAECHQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-16-3-1-2-4-17(16)26-19(28)23-20(24-26)9-11-25(12-10-20)18(27)13-29-15-7-5-14(22)6-8-15/h1-8,24H,9-13H2,(H,23,28).
What are the key properties of 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 418.86 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-8-[2-(4-fluorophenoxy)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).