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

C20H20ClFN4O2 — CID 91890998

IUPAC2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C20H20ClFN4O2/c21-16-3-1-2-4-17(16)26-19(28)23-20(24-26)9-11-25(12-10-20)18(27)13-14-5-7-15(22)8-6-14/h1-8,24H,9-13H2,(H,23,28)
InChIKeyXJXSPTHRFOQRAH-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.07
Rot. Bonds3

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

2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91890998) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91890998
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C20H20ClFN4O2/c21-16-3-1-2-4-17(16)26-19(28)23-20(24-26)9-11-25(12-10-20)18(27)13-14-5-7-15(22)8-6-14/h1-8,24H,9-13H2,(H,23,28)
InChIKeyXJXSPTHRFOQRAH-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one with MolForge

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Related Compounds

2-(2-chlorophenyl)-8-(furan-3-carbonyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
CID 91890990
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2-(4-fluorophenyl)-1-[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55682064
(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
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1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-(2-bromophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113079351
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
CID 110211750
CID 110211750
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
7-fluoro-1-methyl-1'-(2-phenylacetyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169379

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91890998) is 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is O=C(Cc1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2.
What is the InChIKey of 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is XJXSPTHRFOQRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c21-16-3-1-2-4-17(16)26-19(28)23-20(24-26)9-11-25(12-10-20)18(27)13-14-5-7-15(22)8-6-14/h1-8,24H,9-13H2,(H,23,28).
What are the key properties of 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 402.86 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91890998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).