1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone

C14H15Cl2NO — CID 46855642

IUPAC1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone
SMILESCC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C14H15Cl2NO/c1-9(18)14-7-13(14,4-5-17-8-14)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-8H2,1H3/t13-,14-/m1/s1
InChIKeyRYHCLMRIRKKHKV-ZIAGYGMSSA-N
MW284.19 g/mol
LogP3.20
Rot. Bonds2

About 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone

1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone (PubChem CID 46855642) has the molecular formula C14H15Cl2NO and a molecular weight of 284.19 g/mol. Its IUPAC name is 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone
PubChem CID46855642
Molecular FormulaC14H15Cl2NO
Molecular Weight284.19 g/mol
Exact Mass283.05
IUPAC Name1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone
SMILESCC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C14H15Cl2NO/c1-9(18)14-7-13(14,4-5-17-8-14)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-8H2,1H3/t13-,14-/m1/s1
InChIKeyRYHCLMRIRKKHKV-ZIAGYGMSSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone?
The IUPAC name of 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone (CID 46855642) is 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone is CC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone?
The InChIKey is RYHCLMRIRKKHKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H15Cl2NO/c1-9(18)14-7-13(14,4-5-17-8-14)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-8H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone?
1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone has a molecular weight of 284.19 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone is sourced from PubChem (CID 46855642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).