1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone

C20H26N2O3 — CID 110142093

IUPAC1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-14(23)21-12-15-11-20(2)17(21)9-6-10-18(20)22(15)19(24)13-25-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-13H2,1-2H3/t15-,17+,18-,20+/m0/s1
InChIKeyDLSGECMFRZWDRX-ZNWBIBPKSA-N
MW342.44 g/mol
LogP2.46
Rot. Bonds3

About 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone

1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone (PubChem CID 110142093) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone
PubChem CID110142093
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-14(23)21-12-15-11-20(2)17(21)9-6-10-18(20)22(15)19(24)13-25-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-13H2,1-2H3/t15-,17+,18-,20+/m0/s1
InChIKeyDLSGECMFRZWDRX-ZNWBIBPKSA-N
XLogP2.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone (CID 110142093) is 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccccc1.
What is the InChIKey of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone?
The InChIKey is DLSGECMFRZWDRX-ZNWBIBPKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14(23)21-12-15-11-20(2)17(21)9-6-10-18(20)22(15)19(24)13-25-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-13H2,1-2H3/t15-,17+,18-,20+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone?
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone has a molecular weight of 342.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone is sourced from PubChem (CID 110142093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).