(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C11H9BrF3N3O — CID 90401194

IUPAC(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2nc(Br)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C11H9BrF3N3O/c12-7-2-1-5(13)8(17-7)11(9(14)15)4-3-6(4)19-10(16)18-11/h1-2,4,6,9H,3H2,(H2,16,18)/t4-,6+,11-/m0/s1
InChIKeyWHTDOHZDQXFZII-UQOCIXQISA-N
MW336.11 g/mol
LogP2.18
Rot. Bonds2

About (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90401194) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90401194
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2nc(Br)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C11H9BrF3N3O/c12-7-2-1-5(13)8(17-7)11(9(14)15)4-3-6(4)19-10(16)18-11/h1-2,4,6,9H,3H2,(H2,16,18)/t4-,6+,11-/m0/s1
InChIKeyWHTDOHZDQXFZII-UQOCIXQISA-N
XLogP2.18
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90401194) is (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2nc(Br)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is WHTDOHZDQXFZII-UQOCIXQISA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c12-7-2-1-5(13)8(17-7)11(9(14)15)4-3-6(4)19-10(16)18-11/h1-2,4,6,9H,3H2,(H2,16,18)/t4-,6+,11-/m0/s1.
What are the key properties of (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 336.11 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).