3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene

C24H28FN — CID 166881024

IUPAC3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene
SMILESCC=CCC1CC=C(F)C2=C1c1nccc3c1=C(C(C)(C)CC=3)C2(C)C
InChIInChI=1S/C24H28FN/c1-6-7-8-15-9-10-17(25)20-18(15)21-19-16(12-14-26-21)11-13-23(2,3)22(19)24(20,4)5/h6-7,10-12,14-15H,8-9,13H2,1-5H3
InChIKeyGNBHVGSQSUBHNT-UHFFFAOYSA-N
MW349.49 g/mol
LogP5.08
Rot. Bonds2

About 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene

3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene (PubChem CID 166881024) has the molecular formula C24H28FN and a molecular weight of 349.49 g/mol. Its IUPAC name is 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene.

Molecular Properties

Compound Name3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene
PubChem CID166881024
Molecular FormulaC24H28FN
Molecular Weight349.49 g/mol
Exact Mass349.22
IUPAC Name3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene
SMILESCC=CCC1CC=C(F)C2=C1c1nccc3c1=C(C(C)(C)CC=3)C2(C)C
InChIInChI=1S/C24H28FN/c1-6-7-8-15-9-10-17(25)20-18(15)21-19-16(12-14-26-21)11-13-23(2,3)22(19)24(20,4)5/h6-7,10-12,14-15H,8-9,13H2,1-5H3
InChIKeyGNBHVGSQSUBHNT-UHFFFAOYSA-N
XLogP5.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene?
The IUPAC name of 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene (CID 166881024) is 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene.
What is the SMILES notation for 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene?
The canonical SMILES for 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene is CC=CCC1CC=C(F)C2=C1c1nccc3c1=C(C(C)(C)CC=3)C2(C)C.
What is the InChIKey of 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene?
The InChIKey is GNBHVGSQSUBHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN/c1-6-7-8-15-9-10-17(25)20-18(15)21-19-16(12-14-26-21)11-13-23(2,3)22(19)24(20,4)5/h6-7,10-12,14-15H,8-9,13H2,1-5H3.
What are the key properties of 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene?
3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene has a molecular weight of 349.49 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-6-fluoro-8,8,10,10-tetramethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),12,14-hexaene is sourced from PubChem (CID 166881024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).