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

C25H30FNO3 — CID 139425490

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)(C)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H30FNO3/c1-6-7-18-12-16(2)21(17(3)13-18)22-19(28)14-25(15-20(22)29)8-10-27(11-9-25)23(30)24(4,5)26/h12-13,22H,8-11,14-15H2,1-5H3
InChIKeyHTWVRAVAHCJQGS-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.05
Rot. Bonds2

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139425490) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139425490
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)(C)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H30FNO3/c1-6-7-18-12-16(2)21(17(3)13-18)22-19(28)14-25(15-20(22)29)8-10-27(11-9-25)23(30)24(4,5)26/h12-13,22H,8-11,14-15H2,1-5H3
InChIKeyHTWVRAVAHCJQGS-UHFFFAOYSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.05
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 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139425490) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)(C)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is HTWVRAVAHCJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO3/c1-6-7-18-12-16(2)21(17(3)13-18)22-19(28)14-25(15-20(22)29)8-10-27(11-9-25)23(30)24(4,5)26/h12-13,22H,8-11,14-15H2,1-5H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 411.52 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139425490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).