2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one

C23H22F2N2O3 — CID 137468500

IUPAC2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESC=C(C)C(F)(F)Oc1cccc(-c2ccc(C(=O)N3CC4(CCC(=O)N4)C3)cc2)c1
InChIInChI=1S/C23H22F2N2O3/c1-15(2)23(24,25)30-19-5-3-4-18(12-19)16-6-8-17(9-7-16)21(29)27-13-22(14-27)11-10-20(28)26-22/h3-9,12H,1,10-11,13-14H2,2H3,(H,26,28)
InChIKeyWUXIJDVZFWIZMM-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.01
Rot. Bonds5

About 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one

2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137468500) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137468500
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESC=C(C)C(F)(F)Oc1cccc(-c2ccc(C(=O)N3CC4(CCC(=O)N4)C3)cc2)c1
InChIInChI=1S/C23H22F2N2O3/c1-15(2)23(24,25)30-19-5-3-4-18(12-19)16-6-8-17(9-7-16)21(29)27-13-22(14-27)11-10-20(28)26-22/h3-9,12H,1,10-11,13-14H2,2H3,(H,26,28)
InChIKeyWUXIJDVZFWIZMM-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-tert-butylphenyl)benzoyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456160
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456004
2-[4-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455959
2-(4-phenylmethoxybenzoyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456015
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-(5-phenylthiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455819
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
8-[4-(difluoromethoxy)benzoyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90653687
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456195
2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456057
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137468500) is 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one is C=C(C)C(F)(F)Oc1cccc(-c2ccc(C(=O)N3CC4(CCC(=O)N4)C3)cc2)c1.
What is the InChIKey of 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is WUXIJDVZFWIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-15(2)23(24,25)30-19-5-3-4-18(12-19)16-6-8-17(9-7-16)21(29)27-13-22(14-27)11-10-20(28)26-22/h3-9,12H,1,10-11,13-14H2,2H3,(H,26,28).
What are the key properties of 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 412.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137468500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).