3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

C26H30FNO3S — CID 170124513

IUPAC3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCCSN1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1OC)C(=O)C2
InChIInChI=1S/C26H30FNO3S/c1-4-32-28-11-9-26(10-12-28)15-21(29)25(22(30)16-26)24-17(2)13-19(14-23(24)31-3)18-5-7-20(27)8-6-18/h5-8,13-14,25H,4,9-12,15-16H2,1-3H3
InChIKeyCNGKTINZMDHRMB-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.58
Rot. Bonds5

About 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 170124513) has the molecular formula C26H30FNO3S and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID170124513
Molecular FormulaC26H30FNO3S
Molecular Weight455.60 g/mol
Exact Mass455.19
IUPAC Name3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCCSN1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1OC)C(=O)C2
InChIInChI=1S/C26H30FNO3S/c1-4-32-28-11-9-26(10-12-28)15-21(29)25(22(30)16-26)24-17(2)13-19(14-23(24)31-3)18-5-7-20(27)8-6-18/h5-8,13-14,25H,4,9-12,15-16H2,1-3H3
InChIKeyCNGKTINZMDHRMB-UHFFFAOYSA-N
XLogP5.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492759
9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492716
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-(2-methoxyethyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 166897627
7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-2-[(2E)-2-methoxyiminopropanoyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502227
3-[7-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-6,8-dioxo-2-azaspiro[3.5]nonan-2-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 162502218
3-benzoyl-9-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 155576352
3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592177
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoro-2-pyridinyl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502260
2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502310
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502224
9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
CID 118548801
4-(4-fluorophenyl)-2-methoxy-1-methylbenzene
CID 46313029

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 170124513) is 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is CCSN1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1OC)C(=O)C2.
What is the InChIKey of 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is CNGKTINZMDHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3S/c1-4-32-28-11-9-26(10-12-28)15-21(29)25(22(30)16-26)24-17(2)13-19(14-23(24)31-3)18-5-7-20(27)8-6-18/h5-8,13-14,25H,4,9-12,15-16H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 455.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 170124513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).