[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate

C26H33BrN2O2 — CID 71485429

IUPAC[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
SMILESCCN(CC)[C@H]1[C@H](COC(C)=O)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIInChI=1S/C26H33BrN2O2/c1-4-28(5-2)26-23(17-31-18(3)30)22-16-29(15-19-9-7-6-8-10-19)25(24(22)26)20-11-13-21(27)14-12-20/h6-14,22-26H,4-5,15-17H2,1-3H3/t22-,23+,24+,25-,26-/m0/s1
InChIKeyXYUWBXVOPWEWAI-ZLILOBPGSA-N
MW485.47 g/mol
LogP5.14
Rot. Bonds8

About [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate

[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate (PubChem CID 71485429) has the molecular formula C26H33BrN2O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
PubChem CID71485429
Molecular FormulaC26H33BrN2O2
Molecular Weight485.47 g/mol
Exact Mass484.17
IUPAC Name[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate
SMILESCCN(CC)[C@H]1[C@H](COC(C)=O)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIInChI=1S/C26H33BrN2O2/c1-4-28(5-2)26-23(17-31-18(3)30)22-16-29(15-19-9-7-6-8-10-19)25(24(22)26)20-11-13-21(27)14-12-20/h6-14,22-26H,4-5,15-17H2,1-3H3/t22-,23+,24+,25-,26-/m0/s1
InChIKeyXYUWBXVOPWEWAI-ZLILOBPGSA-N
XLogP5.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
The IUPAC name of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate (CID 71485429) is [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate is CCN(CC)[C@H]1[C@H](COC(C)=O)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21.
What is the InChIKey of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
The InChIKey is XYUWBXVOPWEWAI-ZLILOBPGSA-N. The full InChI is InChI=1S/C26H33BrN2O2/c1-4-28(5-2)26-23(17-31-18(3)30)22-16-29(15-19-9-7-6-8-10-19)25(24(22)26)20-11-13-21(27)14-12-20/h6-14,22-26H,4-5,15-17H2,1-3H3/t22-,23+,24+,25-,26-/m0/s1.
What are the key properties of [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate?
[(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate has a molecular weight of 485.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7R)-3-benzyl-2-(4-bromophenyl)-7-(diethylamino)-3-azabicyclo[3.2.0]heptan-6-yl]methyl acetate is sourced from PubChem (CID 71485429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).