(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C15H20FN3OS — CID 118865829

IUPAC(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(C)c1F)N=C(N)S2
InChIInChI=1S/C15H20FN3OS/c1-8-4-9(17)5-10(12(8)16)14(2)11-6-15(11,7-20-3)21-13(18)19-14/h4-5,11H,6-7,17H2,1-3H3,(H2,18,19)/t11-,14+,15+/m0/s1
InChIKeyKQFHWQOEGMMBEF-NILFDRSVSA-N
MW309.41 g/mol
LogP2.40
Rot. Bonds3

About (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118865829) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865829
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(C)c1F)N=C(N)S2
InChIInChI=1S/C15H20FN3OS/c1-8-4-9(17)5-10(12(8)16)14(2)11-6-15(11,7-20-3)21-13(18)19-14/h4-5,11H,6-7,17H2,1-3H3,(H2,18,19)/t11-,14+,15+/m0/s1
InChIKeyKQFHWQOEGMMBEF-NILFDRSVSA-N
XLogP2.40
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
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)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865829) is (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(C)c1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is KQFHWQOEGMMBEF-NILFDRSVSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-8-4-9(17)5-10(12(8)16)14(2)11-6-15(11,7-20-3)21-13(18)19-14/h4-5,11H,6-7,17H2,1-3H3,(H2,18,19)/t11-,14+,15+/m0/s1.
What are the key properties of (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 309.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118865829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).