1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C12H16N2O — CID 928587

IUPAC1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C12H16N2O/c1-6-10-9(14(13-6)7(2)15)5-8-11(10)12(8,3)4/h8,11H,5H2,1-4H3/t8-,11-/m1/s1
InChIKeyUCQZFLXHBWNQTQ-LDYMZIIASA-N
MW204.27 g/mol
LogP2.15
Rot. Bonds

About 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 928587) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
PubChem CID928587
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C12H16N2O/c1-6-10-9(14(13-6)7(2)15)5-8-11(10)12(8,3)4/h8,11H,5H2,1-4H3/t8-,11-/m1/s1
InChIKeyUCQZFLXHBWNQTQ-LDYMZIIASA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone 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 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 928587) is 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is CC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The InChIKey is UCQZFLXHBWNQTQ-LDYMZIIASA-N. The full InChI is InChI=1S/C12H16N2O/c1-6-10-9(14(13-6)7(2)15)5-8-11(10)12(8,3)4/h8,11H,5H2,1-4H3/t8-,11-/m1/s1.
What are the key properties of 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 204.27 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).