3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

C24H27F2NO4 — CID 139466489

IUPAC3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COC(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(28)12-24(13-19(22)29)6-8-27(9-7-24)20(30)14-31-23(25)26/h10-11,22-23H,6-9,12-14H2,1-3H3
InChIKeyHTUDIMFKRAFRJY-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.54
Rot. Bonds4

About 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139466489) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139466489
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COC(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(28)12-24(13-19(22)29)6-8-27(9-7-24)20(30)14-31-23(25)26/h10-11,22-23H,6-9,12-14H2,1-3H3
InChIKeyHTUDIMFKRAFRJY-UHFFFAOYSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139466489) is 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COC(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is HTUDIMFKRAFRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO4/c1-4-5-17-10-15(2)21(16(3)11-17)22-18(28)12-24(13-19(22)29)6-8-27(9-7-24)20(30)14-31-23(25)26/h10-11,22-23H,6-9,12-14H2,1-3H3.
What are the key properties of 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 431.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139466489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).