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

C25H29F2NO4 — CID 139477637

IUPAC3-[2-(1,1-difluoroethoxy)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(C)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29F2NO4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(29)13-25(14-20(23)30)7-9-28(10-8-25)21(31)15-32-24(4,26)27/h11-12,23H,7-10,13-15H2,1-4H3
InChIKeyXGUGZHFHVIYXND-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.93
Rot. Bonds4

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

3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477637) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477637
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name3-[2-(1,1-difluoroethoxy)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(C)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29F2NO4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(29)13-25(14-20(23)30)7-9-28(10-8-25)21(31)15-32-24(4,26)27/h11-12,23H,7-10,13-15H2,1-4H3
InChIKeyXGUGZHFHVIYXND-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.93
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-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477637) is 3-[2-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-[2-(1,1-difluoroethoxy)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(C)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is XGUGZHFHVIYXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(29)13-25(14-20(23)30)7-9-28(10-8-25)21(31)15-32-24(4,26)27/h11-12,23H,7-10,13-15H2,1-4H3.
What are the key properties of 3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 445.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-difluoroethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).