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

C25H29F2NO3 — CID 158887147

IUPAC3-(4,4-difluorobutanoyl)-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)CCC(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29F2NO3/c1-4-5-18-12-16(2)23(17(3)13-18)24-19(29)14-25(15-20(24)30)8-10-28(11-9-25)22(31)7-6-21(26)27/h12-13,21,24H,6-11,14-15H2,1-3H3
InChIKeyJDTSEXRFBBOZSK-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.34
Rot. Bonds4

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

3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 158887147) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID158887147
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Name3-(4,4-difluorobutanoyl)-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)CCC(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29F2NO3/c1-4-5-18-12-16(2)23(17(3)13-18)24-19(29)14-25(15-20(24)30)8-10-28(11-9-25)22(31)7-6-21(26)27/h12-13,21,24H,6-11,14-15H2,1-3H3
InChIKeyJDTSEXRFBBOZSK-UHFFFAOYSA-N
XLogP4.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.34
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-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 158887147) is 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-(4,4-difluorobutanoyl)-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)CCC(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is JDTSEXRFBBOZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-4-5-18-12-16(2)23(17(3)13-18)24-19(29)14-25(15-20(24)30)8-10-28(11-9-25)22(31)7-6-21(26)27/h12-13,21,24H,6-11,14-15H2,1-3H3.
What are the key properties of 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 429.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 158887147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).