(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane

C17H23Cl2NO — CID 46855789

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H23Cl2NO/c1-12(2)20-7-6-17(9-16(17,10-20)11-21-3)13-4-5-14(18)15(19)8-13/h4-5,8,12H,6-7,9-11H2,1-3H3/t16-,17-/m1/s1
InChIKeyUOWSMEUBNCLAHO-IAGOWNOFSA-N
MW328.28 g/mol
LogP4.38
Rot. Bonds4

About (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane (PubChem CID 46855789) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
PubChem CID46855789
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H23Cl2NO/c1-12(2)20-7-6-17(9-16(17,10-20)11-21-3)13-4-5-14(18)15(19)8-13/h4-5,8,12H,6-7,9-11H2,1-3H3/t16-,17-/m1/s1
InChIKeyUOWSMEUBNCLAHO-IAGOWNOFSA-N
XLogP4.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane with MolForge

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Related Compounds

Tesofensine
CID 11370864
Ns-2359
CID 68470595
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,4R,5S)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-2-azabicyclo[3.2.1]octane
CID 49818125
Gsk-1360707
CID 24802841
(1R,5S)-6-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 46228786
1-((Cyclopropylmethoxy)methyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (enantiomeric mix)
CID 46855638
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane
CID 70691872
(1r,2r,3s)-3-(3,4-Dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10042130
Rac-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-6-YL)methanol (structural mix)
CID 24802843

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane (CID 46855789) is (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane is COC[C@@]12CN(C(C)C)CC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The InChIKey is UOWSMEUBNCLAHO-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-12(2)20-7-6-17(9-16(17,10-20)11-21-3)13-4-5-14(18)15(19)8-13/h4-5,8,12H,6-7,9-11H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane has a molecular weight of 328.28 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 46855789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).