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

C23H26FNO3 — CID 155577358

IUPAC3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)=O)C(F)C3)CC2=O)c(C)c1
InChIInChI=1S/C23H26FNO3/c1-5-6-17-9-14(2)21(15(3)10-17)22-18(27)11-23(12-19(22)28)7-8-25(16(4)26)20(24)13-23/h9-10,20,22H,7-8,11-13H2,1-4H3
InChIKeyJGARPKWQKVNEPC-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.61
Rot. Bonds1

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

3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155577358) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155577358
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)=O)C(F)C3)CC2=O)c(C)c1
InChIInChI=1S/C23H26FNO3/c1-5-6-17-9-14(2)21(15(3)10-17)22-18(27)11-23(12-19(22)28)7-8-25(16(4)26)20(24)13-23/h9-10,20,22H,7-8,11-13H2,1-4H3
InChIKeyJGARPKWQKVNEPC-UHFFFAOYSA-N
XLogP3.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione (CID 155577358) is 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)=O)C(F)C3)CC2=O)c(C)c1.
What is the InChIKey of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is JGARPKWQKVNEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-5-6-17-9-14(2)21(15(3)10-17)22-18(27)11-23(12-19(22)28)7-8-25(16(4)26)20(24)13-23/h9-10,20,22H,7-8,11-13H2,1-4H3.
What are the key properties of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione?
3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 383.46 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-fluoro-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155577358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).