(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

C13H15BrFN3OS — CID 126488215

IUPAC(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
SMILESCOc1ncc(Br)cc1[C@@]1(C)N=C(N)S[C@@]2(CF)CC21
InChIInChI=1S/C13H15BrFN3OS/c1-12(8-3-7(14)5-17-10(8)19-2)9-4-13(9,6-15)20-11(16)18-12/h3,5,9H,4,6H2,1-2H3,(H2,16,18)/t9?,12-,13-/m1/s1
InChIKeyCMPPGUJEBFDZMG-VFVWQQSLSA-N
MW360.25 g/mol
LogP2.86
Rot. Bonds3

About (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

(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 (PubChem CID 126488215) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126488215
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name(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
SMILESCOc1ncc(Br)cc1[C@@]1(C)N=C(N)S[C@@]2(CF)CC21
InChIInChI=1S/C13H15BrFN3OS/c1-12(8-3-7(14)5-17-10(8)19-2)9-4-13(9,6-15)20-11(16)18-12/h3,5,9H,4,6H2,1-2H3,(H2,16,18)/t9?,12-,13-/m1/s1
InChIKeyCMPPGUJEBFDZMG-VFVWQQSLSA-N
XLogP2.86
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ncc(Br)cc1[C@@]1(C)N=C(N)S[C@@]2(CF)CC21.
What is the InChIKey of (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?
The InChIKey is CMPPGUJEBFDZMG-VFVWQQSLSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c1-12(8-3-7(14)5-17-10(8)19-2)9-4-13(9,6-15)20-11(16)18-12/h3,5,9H,4,6H2,1-2H3,(H2,16,18)/t9?,12-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126488215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).