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

C14H17ClFNO — CID 24803185

IUPAC(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C14H17ClFNO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-12(16)11(15)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1
InChIKeySAIAWHLAJVOTCR-ZIAGYGMSSA-N
MW269.75 g/mol
LogP2.75
Rot. Bonds3

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

(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 24803185) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID24803185
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C14H17ClFNO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-12(16)11(15)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1
InChIKeySAIAWHLAJVOTCR-ZIAGYGMSSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
Gsk-1360707
CID 24802841
1-((Cyclopropylmethoxy)methyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (enantiomeric mix)
CID 46855638
Rac-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-6-YL)methanol (structural mix)
CID 24802843
(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803009
(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane
CID 24803012
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803014
(1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803181
Rac-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-2-azabicyclo[4.1.0]heptane (enantiomers)
CID 24849533
(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 46855363

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (CID 24803185) is (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is COC[C@@]12CNCC[C@]1(c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is SAIAWHLAJVOTCR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-12(16)11(15)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 269.75 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24803185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).