1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone

C21H27ClN2O3 — CID 110141230

IUPAC1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)COc1ccccc1Cl
InChIInChI=1S/C21H27ClN2O3/c1-14(25)23-12-15-11-21(2)18(23)9-5-6-10-19(21)24(15)20(26)13-27-17-8-4-3-7-16(17)22/h3-4,7-8,15,18-19H,5-6,9-13H2,1-2H3/t15-,18+,19-,21+/m0/s1
InChIKeyUWSWQSQFEINRHN-DZJZLKLXSA-N
MW390.91 g/mol
LogP3.50
Rot. Bonds3

About 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone

1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone (PubChem CID 110141230) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone
PubChem CID110141230
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)COc1ccccc1Cl
InChIInChI=1S/C21H27ClN2O3/c1-14(25)23-12-15-11-21(2)18(23)9-5-6-10-19(21)24(15)20(26)13-27-17-8-4-3-7-16(17)22/h3-4,7-8,15,18-19H,5-6,9-13H2,1-2H3/t15-,18+,19-,21+/m0/s1
InChIKeyUWSWQSQFEINRHN-DZJZLKLXSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone
CID 110142093
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone
CID 110142166
1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140637
2-(2,6-dimethoxyphenoxy)-1-[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141360
1-[2-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110142056
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 110141679
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone
CID 110141501
1-[(1S,4R,9S,10R)-10-methyl-3-[3-(2-propoxyphenyl)-1H-pyrazole-5-carbonyl]-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141277
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142119
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
CID 129458213
2-(2-chlorophenoxy)-N-cyclopentyl-N-methylacetamide
CID 92674739
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone (CID 110141230) is 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)COc1ccccc1Cl.
What is the InChIKey of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone?
The InChIKey is UWSWQSQFEINRHN-DZJZLKLXSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-14(25)23-12-15-11-21(2)18(23)9-5-6-10-19(21)24(15)20(26)13-27-17-8-4-3-7-16(17)22/h3-4,7-8,15,18-19H,5-6,9-13H2,1-2H3/t15-,18+,19-,21+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone?
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone has a molecular weight of 390.91 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone is sourced from PubChem (CID 110141230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).