(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

C14H17Cl2NO — CID 46855363

IUPAC(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@H]1[C@@H]2CNCC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c1-18-8-11-10-7-17-5-4-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11-,14+/m0/s1
InChIKeyCJOKQBSVKKHHCD-COPLHBTASA-N
MW286.20 g/mol
LogP3.12
Rot. Bonds3

About (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 46855363) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID46855363
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@H]1[C@@H]2CNCC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c1-18-8-11-10-7-17-5-4-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11-,14+/m0/s1
InChIKeyCJOKQBSVKKHHCD-COPLHBTASA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane with MolForge

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Related Compounds

Rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24802842
6-(3,4-Dichlorophenyl)-1-[1-(methyloxy)-3-buten-1-YL]-3-azabicyclo[4.1.0]heptane (diastereomeric mix)
CID 49799108
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025581
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025776
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025778
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025782
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025977
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025978
(1S,5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025979
exo-6-[(Cyclobutyloxy)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210603
exo-6-(3,4-Dichlorophenyl)-6-{[(2,2,2-trifluoroethyl)oxy]methyl}-3-azabicyclo[3.1.0]hexane
CID 25210604

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (CID 46855363) is (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is COC[C@H]1[C@@H]2CNCC[C@@]21c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is CJOKQBSVKKHHCD-COPLHBTASA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-18-8-11-10-7-17-5-4-14(10,11)9-2-3-12(15)13(16)6-9/h2-3,6,10-11,17H,4-5,7-8H2,1H3/t10-,11-,14+/m0/s1.
What are the key properties of (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 286.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 46855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).