3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

C22H20ClF2NO3 — CID 77242693

IUPAC3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(F)c(F)c3)ccc1Cl)C2=O
InChIInChI=1S/C22H20ClF2NO3/c1-29-14-6-8-22(9-7-14)20(27)19(21(28)26-22)15-10-12(2-4-16(15)23)13-3-5-17(24)18(25)11-13/h2-5,10-11,14,19H,6-9H2,1H3,(H,26,28)
InChIKeyWWEDGAGONWGMGJ-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.40
Rot. Bonds3

About 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 77242693) has the molecular formula C22H20ClF2NO3 and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
PubChem CID77242693
Molecular FormulaC22H20ClF2NO3
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(F)c(F)c3)ccc1Cl)C2=O
InChIInChI=1S/C22H20ClF2NO3/c1-29-14-6-8-22(9-7-14)20(27)19(21(28)26-22)15-10-12(2-4-16(15)23)13-3-5-17(24)18(25)11-13/h2-5,10-11,14,19H,6-9H2,1H3,(H,26,28)
InChIKeyWWEDGAGONWGMGJ-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-5-(4-chlorophenyl)phenyl]-11-methyl-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane-1,3-dione
CID 123689759
3-(2-bromo-5-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 77256763
3-(4-chloro-2-methoxy-6-methylphenyl)-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 91599739
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-[5-(4-chlorophenyl)-2-methylphenyl]-7-(methoxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 123284062
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 59614606
3-(2-chloro-4-methoxyphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 22327495
3-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]-8-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 123302144
3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methyl-1-azaspiro[4.5]decane-2,4-dione
CID 91213569
3-(2-bromo-5-methylphenyl)-8-(hydroxymethyl)-1-azaspiro[4.5]decane-2,4-dione
CID 91082578
ethyl 8-methoxy-2,4-dioxo-1-azaspiro[4.5]decane-3-carboxylate
CID 123163602
8-methoxy-3-(5-methyl-3-phenylpyrazol-1-yl)-1-azaspiro[4.5]decane-2,4-dione
CID 90903261

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione (CID 77242693) is 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is COC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(F)c(F)c3)ccc1Cl)C2=O.
What is the InChIKey of 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is WWEDGAGONWGMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO3/c1-29-14-6-8-22(9-7-14)20(27)19(21(28)26-22)15-10-12(2-4-16(15)23)13-3-5-17(24)18(25)11-13/h2-5,10-11,14,19H,6-9H2,1H3,(H,26,28).
What are the key properties of 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione?
3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 419.86 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 77242693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).