2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C18H20N2O2 — CID 141163887

IUPAC2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOCC(=O)N1C[C@@H]2C[C@H]1CN2c1cccc2ccccc12
InChIInChI=1S/C18H20N2O2/c1-22-12-18(21)20-11-14-9-15(20)10-19(14)17-8-4-6-13-5-2-3-7-16(13)17/h2-8,14-15H,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyJINHWQNELDXFOT-GJZGRUSLSA-N
MW296.37 g/mol
LogP2.28
Rot. Bonds3

About 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 141163887) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID141163887
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOCC(=O)N1C[C@@H]2C[C@H]1CN2c1cccc2ccccc12
InChIInChI=1S/C18H20N2O2/c1-22-12-18(21)20-11-14-9-15(20)10-19(14)17-8-4-6-13-5-2-3-7-16(13)17/h2-8,14-15H,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyJINHWQNELDXFOT-GJZGRUSLSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 141163887) is 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is COCC(=O)N1C[C@@H]2C[C@H]1CN2c1cccc2ccccc12.
What is the InChIKey of 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is JINHWQNELDXFOT-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-22-12-18(21)20-11-14-9-15(20)10-19(14)17-8-4-6-13-5-2-3-7-16(13)17/h2-8,14-15H,9-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 296.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(1S,4S)-5-naphthalen-1-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 141163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).