(1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane

C17H17N — CID 44561135

IUPAC(1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc([C@@H]2[C@H]3CNC[C@]32c2ccccc2)cc1
InChIInChI=1S/C17H17N/c1-3-7-13(8-4-1)16-15-11-18-12-17(15,16)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2/t15-,16-,17+/m1/s1
InChIKeyMVCAANSQOXMPQN-ZACQAIPSSA-N
MW235.33 g/mol
LogP2.94
Rot. Bonds2

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

(1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane (PubChem CID 44561135) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane
PubChem CID44561135
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name(1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane
SMILESc1ccc([C@@H]2[C@H]3CNC[C@]32c2ccccc2)cc1
InChIInChI=1S/C17H17N/c1-3-7-13(8-4-1)16-15-11-18-12-17(15,16)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2/t15-,16-,17+/m1/s1
InChIKeyMVCAANSQOXMPQN-ZACQAIPSSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-Phenylpiperidine
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Phenethyl-(3-phenyl-propyl)-amine
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CID 107207

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane (CID 44561135) is (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane is c1ccc([C@@H]2[C@H]3CNC[C@]32c2ccccc2)cc1.
What is the InChIKey of (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is MVCAANSQOXMPQN-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H17N/c1-3-7-13(8-4-1)16-15-11-18-12-17(15,16)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2/t15-,16-,17+/m1/s1.
What are the key properties of (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane?
(1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 235.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1,6-diphenyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 44561135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).