3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one

C23H25F2NO3 — CID 166882551

IUPAC3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one
SMILESCC#Cc1cc(C)c(C2=C(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/h10-11,21,27H,6-9,12-13H2,1-3H3
InChIKeyIMMAHMVYXFBPCJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.18
Rot. Bonds2

About 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one

3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one (PubChem CID 166882551) 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)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one
PubChem CID166882551
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one
SMILESCC#Cc1cc(C)c(C2=C(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/h10-11,21,27H,6-9,12-13H2,1-3H3
InChIKeyIMMAHMVYXFBPCJ-UHFFFAOYSA-N
XLogP4.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one (CID 166882551) is 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one is CC#Cc1cc(C)c(C2=C(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)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one?
The InChIKey is IMMAHMVYXFBPCJ-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/h10-11,21,27H,6-9,12-13H2,1-3H3.
What are the key properties of 3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one?
3-(2,2-difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one has a molecular weight of 401.45 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 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)-8-hydroxy-3-azaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 166882551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).