(1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane

C17H15Cl2N — CID 44561169

IUPAC(1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl
InChIInChI=1S/C17H15Cl2N/c18-14-7-6-12(8-15(14)19)17-10-20-9-13(17)16(17)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2/t13-,16-,17+/m1/s1
InChIKeyCWFNRUJQSBCROS-XYPHTWIQSA-N
MW304.22 g/mol
LogP4.25
Rot. Bonds2

About (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane

(1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane (PubChem CID 44561169) has the molecular formula C17H15Cl2N and a molecular weight of 304.22 g/mol. Its IUPAC name is (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane
PubChem CID44561169
Molecular FormulaC17H15Cl2N
Molecular Weight304.22 g/mol
Exact Mass303.06
IUPAC Name(1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl
InChIInChI=1S/C17H15Cl2N/c18-14-7-6-12(8-15(14)19)17-10-20-9-13(17)16(17)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2/t13-,16-,17+/m1/s1
InChIKeyCWFNRUJQSBCROS-XYPHTWIQSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane (CID 44561169) is (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane is Clc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl.
What is the InChIKey of (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is CWFNRUJQSBCROS-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H15Cl2N/c18-14-7-6-12(8-15(14)19)17-10-20-9-13(17)16(17)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2/t13-,16-,17+/m1/s1.
What are the key properties of (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane?
(1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 304.22 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-(3,4-dichlorophenyl)-6-phenyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 44561169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).