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

C23H25F2NO3 — CID 139425405

IUPAC3-(2,2-difluoroacetyl)-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)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H25F2NO3/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(27)12-23(13-18(20)28)6-8-26(9-7-23)22(29)21(24)25/h10-11,20-21H,6-9,12-13H2,1-3H3
InChIKeyNWSJBXUCESAHHE-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.56
Rot. Bonds2

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

3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139425405) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139425405
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name3-(2,2-difluoroacetyl)-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)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H25F2NO3/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(27)12-23(13-18(20)28)6-8-26(9-7-23)22(29)21(24)25/h10-11,20-21H,6-9,12-13H2,1-3H3
InChIKeyNWSJBXUCESAHHE-UHFFFAOYSA-N
XLogP3.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139425405) is 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-(2,2-difluoroacetyl)-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)C(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is NWSJBXUCESAHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(27)12-23(13-18(20)28)6-8-26(9-7-23)22(29)21(24)25/h10-11,20-21H,6-9,12-13H2,1-3H3.
What are the key properties of 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 401.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139425405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).