(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane

C20H24BrNO2 — CID 166757201

IUPAC(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane
SMILESBrc1ccc(C#CC2[C@H]3CN(CCOC4CCCCO4)C[C@@H]23)cc1
InChIInChI=1S/C20H24BrNO2/c21-16-7-4-15(5-8-16)6-9-17-18-13-22(14-19(17)18)10-12-24-20-3-1-2-11-23-20/h4-5,7-8,17-20H,1-3,10-14H2/t17?,18-,19+,20?
InChIKeyYIBUPJVXMSTHPR-REPIYIIUSA-N
MW390.32 g/mol
LogP3.52
Rot. Bonds4

About (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 166757201) has the molecular formula C20H24BrNO2 and a molecular weight of 390.32 g/mol. Its IUPAC name is (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID166757201
Molecular FormulaC20H24BrNO2
Molecular Weight390.32 g/mol
Exact Mass389.10
IUPAC Name(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane
SMILESBrc1ccc(C#CC2[C@H]3CN(CCOC4CCCCO4)C[C@@H]23)cc1
InChIInChI=1S/C20H24BrNO2/c21-16-7-4-15(5-8-16)6-9-17-18-13-22(14-19(17)18)10-12-24-20-3-1-2-11-23-20/h4-5,7-8,17-20H,1-3,10-14H2/t17?,18-,19+,20?
InChIKeyYIBUPJVXMSTHPR-REPIYIIUSA-N
XLogP3.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[2-(oxan-2-yloxy)ethyl]pyridin-2-one
CID 172614475
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
4-bromo-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129379720
5-bromo-2-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 150391771
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
N-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-3-amine
CID 115300577
4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
CID 165127532
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-[4-[2-(oxan-2-yloxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63312916
3-[2-(oxan-2-yloxy)ethoxy]-1-phenylazetidine
CID 121451893
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane (CID 166757201) is (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane is Brc1ccc(C#CC2[C@H]3CN(CCOC4CCCCO4)C[C@@H]23)cc1.
What is the InChIKey of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is YIBUPJVXMSTHPR-REPIYIIUSA-N. The full InChI is InChI=1S/C20H24BrNO2/c21-16-7-4-15(5-8-16)6-9-17-18-13-22(14-19(17)18)10-12-24-20-3-1-2-11-23-20/h4-5,7-8,17-20H,1-3,10-14H2/t17?,18-,19+,20?.
What are the key properties of (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 390.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[2-(4-bromophenyl)ethynyl]-3-[2-(oxan-2-yloxy)ethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166757201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).