[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C12H12BrFN2OS — CID 175062424

IUPAC[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(Br)cnc2F)N=CS[C@@]2(CO)C[C@H]21
InChIInChI=1S/C12H12BrFN2OS/c1-11(8-2-7(13)4-15-10(8)14)9-3-12(9,5-17)18-6-16-11/h2,4,6,9,17H,3,5H2,1H3/t9-,11+,12+/m0/s1
InChIKeyDKRZIZFYEOZRIG-MVWJERBFSA-N
MW331.21 g/mol
LogP2.72
Rot. Bonds2

About [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 175062424) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID175062424
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(Br)cnc2F)N=CS[C@@]2(CO)C[C@H]21
InChIInChI=1S/C12H12BrFN2OS/c1-11(8-2-7(13)4-15-10(8)14)9-3-12(9,5-17)18-6-16-11/h2,4,6,9,17H,3,5H2,1H3/t9-,11+,12+/m0/s1
InChIKeyDKRZIZFYEOZRIG-MVWJERBFSA-N
XLogP2.72
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.72
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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Related Compounds

(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbaldehyde
CID 175057361
[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301221
(1S,5S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488215
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 126486662
2-[(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 90380060
(1S,5S,6S)-5-(5-amino-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1S,5S,6S)-5-(5-bromo-2-methoxy-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-formyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 157149934
5-bromo-2-fluoro-3-[(3R,4S)-4-fluoro-3-methyloxan-4-yl]pyridine
CID 175797381
tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
CID 90401312
(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568423
cis-(1R,2R)-2-[(1S)-1-amino-1-(5-bromo-2-fluoro-3-pyridinyl)-2-fluoroethyl]cyclopropan-1-ol
CID 90401160
[7-(5-bromo-2-fluoro-3-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamic acid
CID 90301289
1-(5-bromo-3-fluoro-2-pyridinyl)-3-methylpyrrolidin-3-ol
CID 104924643

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 175062424) is [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(Br)cnc2F)N=CS[C@@]2(CO)C[C@H]21.
What is the InChIKey of [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is DKRZIZFYEOZRIG-MVWJERBFSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c1-11(8-2-7(13)4-15-10(8)14)9-3-12(9,5-17)18-6-16-11/h2,4,6,9,17H,3,5H2,1H3/t9-,11+,12+/m0/s1.
What are the key properties of [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 331.21 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 175062424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).