3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene

C25H32FN — CID 166881050

IUPAC3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene
SMILESCCC1=C(C)C(C)C(F)=C2C(C)(C)C3=c4c(nccc4=CCC3(C)C)C12C
InChIInChI=1S/C25H32FN/c1-9-17-14(2)15(3)19(26)21-24(6,7)20-18-16(10-12-23(20,4)5)11-13-27-22(18)25(17,21)8/h10-11,13,15H,9,12H2,1-8H3
InChIKeyVVJLDQJSIUXBAM-UHFFFAOYSA-N
MW365.54 g/mol
LogP5.34
Rot. Bonds1

About 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene

3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene (PubChem CID 166881050) has the molecular formula C25H32FN and a molecular weight of 365.54 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene.

Molecular Properties

Compound Name3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene
PubChem CID166881050
Molecular FormulaC25H32FN
Molecular Weight365.54 g/mol
Exact Mass365.25
IUPAC Name3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene
SMILESCCC1=C(C)C(C)C(F)=C2C(C)(C)C3=c4c(nccc4=CCC3(C)C)C12C
InChIInChI=1S/C25H32FN/c1-9-17-14(2)15(3)19(26)21-24(6,7)20-18-16(10-12-23(20,4)5)11-13-27-22(18)25(17,21)8/h10-11,13,15H,9,12H2,1-8H3
InChIKeyVVJLDQJSIUXBAM-UHFFFAOYSA-N
XLogP5.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene?
The IUPAC name of 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene (CID 166881050) is 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene.
What is the SMILES notation for 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene?
The canonical SMILES for 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene is CCC1=C(C)C(C)C(F)=C2C(C)(C)C3=c4c(nccc4=CCC3(C)C)C12C.
What is the InChIKey of 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene?
The InChIKey is VVJLDQJSIUXBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN/c1-9-17-14(2)15(3)19(26)21-24(6,7)20-18-16(10-12-23(20,4)5)11-13-27-22(18)25(17,21)8/h10-11,13,15H,9,12H2,1-8H3.
What are the key properties of 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene?
3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene has a molecular weight of 365.54 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-2,4,5,8,8,10,10-heptamethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,6,9(17),12,14-hexaene is sourced from PubChem (CID 166881050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).