(1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one

C14H22N2O — CID 91747229

IUPAC(1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one
SMILESC=CCC1NC[C@@H]2C[C@@H]1C1CC(=O)CCN1C2
InChIInChI=1S/C14H22N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,10,12-15H,1,3-9H2/t10-,12-,13?,14?/m0/s1
InChIKeySHZTWMVOBAEJMJ-UZYDLOFFSA-N
MW234.34 g/mol
LogP1.20
Rot. Bonds2

About (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one

(1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one (PubChem CID 91747229) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one.

Molecular Properties

Compound Name(1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one
PubChem CID91747229
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one
SMILESC=CCC1NC[C@@H]2C[C@@H]1C1CC(=O)CCN1C2
InChIInChI=1S/C14H22N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,10,12-15H,1,3-9H2/t10-,12-,13?,14?/m0/s1
InChIKeySHZTWMVOBAEJMJ-UZYDLOFFSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-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 (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one?
The IUPAC name of (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one (CID 91747229) is (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one.
What is the SMILES notation for (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one?
The canonical SMILES for (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one is C=CCC1NC[C@@H]2C[C@@H]1C1CC(=O)CCN1C2.
What is the InChIKey of (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one?
The InChIKey is SHZTWMVOBAEJMJ-UZYDLOFFSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,10,12-15H,1,3-9H2/t10-,12-,13?,14?/m0/s1.
What are the key properties of (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one?
(1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one has a molecular weight of 234.34 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-4-one is sourced from PubChem (CID 91747229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).