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

C11H10BrF2N3O — CID 90413078

IUPAC(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](CF)(c2cc(Br)cnc2F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C11H10BrF2N3O/c12-5-1-7(9(14)16-3-5)11(4-13)6-2-8(6)18-10(15)17-11/h1,3,6,8H,2,4H2,(H2,15,17)/t6-,8+,11-/m1/s1
InChIKeyHCZHNBIINAMKJB-CDOJRTKCSA-N
MW318.12 g/mol
LogP1.88
Rot. Bonds2

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

(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90413078) has the molecular formula C11H10BrF2N3O and a molecular weight of 318.12 g/mol. Its IUPAC name is (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90413078
Molecular FormulaC11H10BrF2N3O
Molecular Weight318.12 g/mol
Exact Mass317.00
IUPAC Name(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](CF)(c2cc(Br)cnc2F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C11H10BrF2N3O/c12-5-1-7(9(14)16-3-5)11(4-13)6-2-8(6)18-10(15)17-11/h1,3,6,8H,2,4H2,(H2,15,17)/t6-,8+,11-/m1/s1
InChIKeyHCZHNBIINAMKJB-CDOJRTKCSA-N
XLogP1.88
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90413078) is (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](CF)(c2cc(Br)cnc2F)[C@@H]2C[C@@H]2O1.
What is the InChIKey of (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is HCZHNBIINAMKJB-CDOJRTKCSA-N. The full InChI is InChI=1S/C11H10BrF2N3O/c12-5-1-7(9(14)16-3-5)11(4-13)6-2-8(6)18-10(15)17-11/h1,3,6,8H,2,4H2,(H2,15,17)/t6-,8+,11-/m1/s1.
What are the key properties of (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 318.12 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90413078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).