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

C20H20ClFN4O3 — CID 91891025

IUPAC8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2
InChIInChI=1S/C20H20ClFN4O3/c1-29-17-12-13(21)2-7-16(17)18(27)25-10-8-20(9-11-25)23-19(28)26(24-20)15-5-3-14(22)4-6-15/h2-7,12,24H,8-11H2,1H3,(H,23,28)
InChIKeyZBFPKFAZVZONPA-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.15
Rot. Bonds3

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

8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891025) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891025
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2
InChIInChI=1S/C20H20ClFN4O3/c1-29-17-12-13(21)2-7-16(17)18(27)25-10-8-20(9-11-25)23-19(28)26(24-20)15-5-3-14(22)4-6-15/h2-7,12,24H,8-11H2,1H3,(H,23,28)
InChIKeyZBFPKFAZVZONPA-UHFFFAOYSA-N
XLogP3.15
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891025) is 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is COc1cc(Cl)ccc1C(=O)N1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2.
What is the InChIKey of 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is ZBFPKFAZVZONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-29-17-12-13(21)2-7-16(17)18(27)25-10-8-20(9-11-25)23-19(28)26(24-20)15-5-3-14(22)4-6-15/h2-7,12,24H,8-11H2,1H3,(H,23,28).
What are the key properties of 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 418.86 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-methoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).