1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one

C16H18BrN5O — CID 166311911

IUPAC1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one
SMILESO=C(C(CCc1ccccc1)c1nn[nH]n1)N1C[C@@H]2C(Br)[C@@H]2C1
InChIInChI=1S/C16H18BrN5O/c17-14-12-8-22(9-13(12)14)16(23)11(15-18-20-21-19-15)7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2,(H,18,19,20,21)/t11?,12-,13+,14?
InChIKeyZQAPXJPCJMOSJR-AKJUYKBHSA-N
MW376.26 g/mol
LogP1.77
Rot. Bonds5

About 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one

1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one (PubChem CID 166311911) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one
PubChem CID166311911
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one
SMILESO=C(C(CCc1ccccc1)c1nn[nH]n1)N1C[C@@H]2C(Br)[C@@H]2C1
InChIInChI=1S/C16H18BrN5O/c17-14-12-8-22(9-13(12)14)16(23)11(15-18-20-21-19-15)7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2,(H,18,19,20,21)/t11?,12-,13+,14?
InChIKeyZQAPXJPCJMOSJR-AKJUYKBHSA-N
XLogP1.77
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one?
The IUPAC name of 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one (CID 166311911) is 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one is O=C(C(CCc1ccccc1)c1nn[nH]n1)N1C[C@@H]2C(Br)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one?
The InChIKey is ZQAPXJPCJMOSJR-AKJUYKBHSA-N. The full InChI is InChI=1S/C16H18BrN5O/c17-14-12-8-22(9-13(12)14)16(23)11(15-18-20-21-19-15)7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2,(H,18,19,20,21)/t11?,12-,13+,14?.
What are the key properties of 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one?
1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one has a molecular weight of 376.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-bromo-3-azabicyclo[3.1.0]hexan-3-yl]-4-phenyl-2-(2H-tetrazol-5-yl)butan-1-one is sourced from PubChem (CID 166311911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).