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

C14H17Cl2NO — CID 68917869

IUPAC(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14+/m0/s1
InChIKeyICXJGCSEMJXNQF-UONOGXRCSA-N
MW286.20 g/mol
LogP3.26
Rot. Bonds3

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

(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 68917869) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID68917869
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14+/m0/s1
InChIKeyICXJGCSEMJXNQF-UONOGXRCSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 143641570
(1R,6R)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;hydrochloride
CID 69077027
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803014
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane
CID 143641578
(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane
CID 24803180
2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole
CID 70970351
(3S)-3-(3,4-dichlorophenyl)-3-(methoxymethyl)piperidine
CID 46245101
6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 70970290
1-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4,5,6,7-tetrahydroindazole
CID 70970350
[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
CID 46853956
(1R,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane
CID 173487470
4-(4-chlorophenyl)-4-(methoxymethyl)piperidine
CID 58117649

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (CID 68917869) is (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is COC[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is ICXJGCSEMJXNQF-UONOGXRCSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 286.20 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 68917869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).