(1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane

C16H21Cl2NO — CID 68726524

IUPAC(1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane
SMILESCCOCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C16H21Cl2NO/c1-2-20-8-6-16(12-5-7-19-10-13(12)16)11-3-4-14(17)15(18)9-11/h3-4,9,12-13,19H,2,5-8,10H2,1H3/t12-,13+,16+/m0/s1
InChIKeyCOTZXSIVKGWGJD-WOSRLPQWSA-N
MW314.26 g/mol
LogP3.90
Rot. Bonds5

About (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane

(1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 68726524) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID68726524
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane
SMILESCCOCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C16H21Cl2NO/c1-2-20-8-6-16(12-5-7-19-10-13(12)16)11-3-4-14(17)15(18)9-11/h3-4,9,12-13,19H,2,5-8,10H2,1H3/t12-,13+,16+/m0/s1
InChIKeyCOTZXSIVKGWGJD-WOSRLPQWSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane
CID 68746464
(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210872
(5S,6S)-1-(3,4-dichlorophenyl)-6-(propoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 68809889
4-(3,4-dichlorophenoxy)piperidin-3-ol
CID 13192251
1,2-dichloro-4-[1-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]benzene
CID 54515841
(3R)-3-[(3,4-dichlorophenoxy)methyl]piperidine
CID 26190720
(5R,6R)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 59180266
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68571207
(1R,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24849583
[(1S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 143697511
(5R)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 143697516
(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 68809699

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane (CID 68726524) is (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane is CCOCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is COTZXSIVKGWGJD-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-2-20-8-6-16(12-5-7-19-10-13(12)16)11-3-4-14(17)15(18)9-11/h3-4,9,12-13,19H,2,5-8,10H2,1H3/t12-,13+,16+/m0/s1.
What are the key properties of (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 314.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-(3,4-dichlorophenyl)-7-(2-ethoxyethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 68726524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).