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

C29H30FNO2 — CID 139477249

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESC=C(c1ccccc1F)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2
InChIInChI=1S/C29H30FNO2/c1-5-8-22-15-19(2)27(20(3)16-22)28-25(32)17-29(18-26(28)33)11-13-31(14-12-29)21(4)23-9-6-7-10-24(23)30/h6-7,9-10,15-16,28H,4,11-14,17-18H2,1-3H3
InChIKeyOBUOPYZSEAHONR-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.58
Rot. Bonds3

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477249) has the molecular formula C29H30FNO2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477249
Molecular FormulaC29H30FNO2
Molecular Weight443.56 g/mol
Exact Mass443.23
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESC=C(c1ccccc1F)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2
InChIInChI=1S/C29H30FNO2/c1-5-8-22-15-19(2)27(20(3)16-22)28-25(32)17-29(18-26(28)33)11-13-31(14-12-29)21(4)23-9-6-7-10-24(23)30/h6-7,9-10,15-16,28H,4,11-14,17-18H2,1-3H3
InChIKeyOBUOPYZSEAHONR-UHFFFAOYSA-N
XLogP5.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.58
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-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 139477249) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione is C=C(c1ccccc1F)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is OBUOPYZSEAHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO2/c1-5-8-22-15-19(2)27(20(3)16-22)28-25(32)17-29(18-26(28)33)11-13-31(14-12-29)21(4)23-9-6-7-10-24(23)30/h6-7,9-10,15-16,28H,4,11-14,17-18H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 443.56 g/mol, XLogP of 5.58, 3 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-[1-(2-fluorophenyl)ethenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).