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

C15H19Cl2NO — CID 24803012

IUPAC(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H19Cl2NO/c1-10-6-15(7-14(15,8-18-10)9-19-2)11-3-4-12(16)13(17)5-11/h3-5,10,18H,6-9H2,1-2H3/t10-,14+,15+/m0/s1
InChIKeyUVVKDTGZBLYAEF-COLVAYQJSA-N
MW300.23 g/mol
LogP3.65
Rot. Bonds3

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

(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane (PubChem CID 24803012) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane
PubChem CID24803012
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H19Cl2NO/c1-10-6-15(7-14(15,8-18-10)9-19-2)11-3-4-12(16)13(17)5-11/h3-5,10,18H,6-9H2,1-2H3/t10-,14+,15+/m0/s1
InChIKeyUVVKDTGZBLYAEF-COLVAYQJSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane (CID 24803012) is (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane is COC[C@@]12CN[C@@H](C)C[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is UVVKDTGZBLYAEF-COLVAYQJSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-10-6-15(7-14(15,8-18-10)9-19-2)11-3-4-12(16)13(17)5-11/h3-5,10,18H,6-9H2,1-2H3/t10-,14+,15+/m0/s1.
What are the key properties of (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane?
(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 300.23 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24803012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).