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

C19H18ClFN4O2 — CID 91891005

IUPAC2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C19H18ClFN4O2/c20-15-3-1-2-4-16(15)25-18(27)22-19(23-25)9-11-24(12-10-19)17(26)13-5-7-14(21)8-6-13/h1-8,23H,9-12H2,(H,22,27)
InChIKeyUCVGLLVYNSITPL-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.15
Rot. Bonds2

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

2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891005) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891005
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C19H18ClFN4O2/c20-15-3-1-2-4-16(15)25-18(27)22-19(23-25)9-11-24(12-10-19)17(26)13-5-7-14(21)8-6-13/h1-8,23H,9-12H2,(H,22,27)
InChIKeyUCVGLLVYNSITPL-UHFFFAOYSA-N
XLogP3.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891005) is 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is O=C(c1ccc(F)cc1)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2.
What is the InChIKey of 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is UCVGLLVYNSITPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c20-15-3-1-2-4-16(15)25-18(27)22-19(23-25)9-11-24(12-10-19)17(26)13-5-7-14(21)8-6-13/h1-8,23H,9-12H2,(H,22,27).
What are the key properties of 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 388.83 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-8-(4-fluorobenzoyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).