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

C17H21Cl2NO — CID 46855638

IUPAC(1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIInChI=1S/C17H21Cl2NO/c18-14-4-3-13(7-15(14)19)17-5-6-20-10-16(17,9-17)11-21-8-12-1-2-12/h3-4,7,12,20H,1-2,5-6,8-11H2/t16-,17-/m1/s1
InChIKeyZPPOFTVMEMXBDU-IAGOWNOFSA-N
MW326.27 g/mol
LogP4.04
Rot. Bonds5

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

(1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 46855638) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
PubChem CID46855638
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name(1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIInChI=1S/C17H21Cl2NO/c18-14-4-3-13(7-15(14)19)17-5-6-20-10-16(17,9-17)11-21-8-12-1-2-12/h3-4,7,12,20H,1-2,5-6,8-11H2/t16-,17-/m1/s1
InChIKeyZPPOFTVMEMXBDU-IAGOWNOFSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane (CID 46855638) is (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane is Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl.
What is the InChIKey of (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is ZPPOFTVMEMXBDU-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c18-14-4-3-13(7-15(14)19)17-5-6-20-10-16(17,9-17)11-21-8-12-1-2-12/h3-4,7,12,20H,1-2,5-6,8-11H2/t16-,17-/m1/s1.
What are the key properties of (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 326.27 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 46855638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).