1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one

C16H25NO — CID 101095382

IUPAC1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one
SMILESC=C/C=C/C1(C(=O)C(C)(C)C)N2CCCCC21C
InChIInChI=1S/C16H25NO/c1-6-7-11-16(13(18)14(2,3)4)15(5)10-8-9-12-17(15)16/h6-7,11H,1,8-10,12H2,2-5H3/b11-7+
InChIKeyCGPLXJQNAWVWKX-YRNVUSSQSA-N
MW247.38 g/mol
LogP3.34
Rot. Bonds3

About 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one

1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 101095382) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one
PubChem CID101095382
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one
SMILESC=C/C=C/C1(C(=O)C(C)(C)C)N2CCCCC21C
InChIInChI=1S/C16H25NO/c1-6-7-11-16(13(18)14(2,3)4)15(5)10-8-9-12-17(15)16/h6-7,11H,1,8-10,12H2,2-5H3/b11-7+
InChIKeyCGPLXJQNAWVWKX-YRNVUSSQSA-N
XLogP3.34
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one (CID 101095382) is 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one is C=C/C=C/C1(C(=O)C(C)(C)C)N2CCCCC21C.
What is the InChIKey of 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CGPLXJQNAWVWKX-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-7-11-16(13(18)14(2,3)4)15(5)10-8-9-12-17(15)16/h6-7,11H,1,8-10,12H2,2-5H3/b11-7+.
What are the key properties of 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one?
1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1E)-buta-1,3-dienyl]-6-methyl-1-azabicyclo[4.1.0]heptan-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 101095382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).