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

C24H27F2NO3 — CID 139425497

IUPAC3-(2,2-difluoropropanoyl)-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)C(C)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO3/c1-5-6-17-11-15(2)20(16(3)12-17)21-18(28)13-24(14-19(21)29)7-9-27(10-8-24)22(30)23(4,25)26/h11-12,21H,7-10,13-14H2,1-4H3
InChIKeyPTWZHXGPNZMHNV-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.95
Rot. Bonds2

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

3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139425497) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139425497
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name3-(2,2-difluoropropanoyl)-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)C(C)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO3/c1-5-6-17-11-15(2)20(16(3)12-17)21-18(28)13-24(14-19(21)29)7-9-27(10-8-24)22(30)23(4,25)26/h11-12,21H,7-10,13-14H2,1-4H3
InChIKeyPTWZHXGPNZMHNV-UHFFFAOYSA-N
XLogP3.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.95
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139425497) is 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-(2,2-difluoropropanoyl)-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)C(C)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is PTWZHXGPNZMHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-5-6-17-11-15(2)20(16(3)12-17)21-18(28)13-24(14-19(21)29)7-9-27(10-8-24)22(30)23(4,25)26/h11-12,21H,7-10,13-14H2,1-4H3.
What are the key properties of 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 415.48 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139425497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).