3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

C25H36F2N2O2Si — CID 166099953

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)[Si](C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1)(C(C)C)C(C)C
InChIInChI=1S/C25H36F2N2O2Si/c1-15(2)32(16(3)4,17(5)6)10-9-18-12-28-13-20-21-11-19(31-22(18)20)14-29(21)24(30)25(7,8)23(26)27/h12-13,15-17,19,21,23H,11,14H2,1-8H3/t19-,21-/m0/s1
InChIKeySTKZXGGUVXTFLX-FPOVZHCZSA-N
MW462.66 g/mol
LogP5.98
Rot. Bonds5

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 166099953) has the molecular formula C25H36F2N2O2Si and a molecular weight of 462.66 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID166099953
Molecular FormulaC25H36F2N2O2Si
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)[Si](C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1)(C(C)C)C(C)C
InChIInChI=1S/C25H36F2N2O2Si/c1-15(2)32(16(3)4,17(5)6)10-9-18-12-28-13-20-21-11-19(31-22(18)20)14-29(21)24(30)25(7,8)23(26)27/h12-13,15-17,19,21,23H,11,14H2,1-8H3/t19-,21-/m0/s1
InChIKeySTKZXGGUVXTFLX-FPOVZHCZSA-N
XLogP5.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one 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 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 166099953) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is CC(C)[Si](C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C(C)(C)C(F)F)C1)(C(C)C)C(C)C.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is STKZXGGUVXTFLX-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H36F2N2O2Si/c1-15(2)32(16(3)4,17(5)6)10-9-18-12-28-13-20-21-11-19(31-22(18)20)14-29(21)24(30)25(7,8)23(26)27/h12-13,15-17,19,21,23H,11,14H2,1-8H3/t19-,21-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one has a molecular weight of 462.66 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-tri(propan-2-yl)silylethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is sourced from PubChem (CID 166099953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).