[(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C13H15F2N3OS — CID 118865839

IUPAC[(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESNC1=N[C@](CF)(c2cc(N)ccc2F)[C@@H]2C[C@]2(CO)S1
InChIInChI=1S/C13H15F2N3OS/c14-5-13(8-3-7(16)1-2-9(8)15)10-4-12(10,6-19)20-11(17)18-13/h1-3,10,19H,4-6,16H2,(H2,17,18)/t10-,12-,13-/m1/s1
InChIKeyZWFHODNGBCHYJL-RAIGVLPGSA-N
MW299.35 g/mol
LogP1.39
Rot. Bonds3

About [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 118865839) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID118865839
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name[(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESNC1=N[C@](CF)(c2cc(N)ccc2F)[C@@H]2C[C@]2(CO)S1
InChIInChI=1S/C13H15F2N3OS/c14-5-13(8-3-7(16)1-2-9(8)15)10-4-12(10,6-19)20-11(17)18-13/h1-3,10,19H,4-6,16H2,(H2,17,18)/t10-,12-,13-/m1/s1
InChIKeyZWFHODNGBCHYJL-RAIGVLPGSA-N
XLogP1.39
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 118865839) is [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is NC1=N[C@](CF)(c2cc(N)ccc2F)[C@@H]2C[C@]2(CO)S1.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is ZWFHODNGBCHYJL-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c14-5-13(8-3-7(16)1-2-9(8)15)10-4-12(10,6-19)20-11(17)18-13/h1-3,10,19H,4-6,16H2,(H2,17,18)/t10-,12-,13-/m1/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 299.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 118865839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).