(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine

C18H19FIN3OS — CID 121381860

IUPAC(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(I)cc3F)CCC[C@@H](c3ncco3)C[C@H]2CS1
InChIInChI=1S/C18H19FIN3OS/c19-15-9-13(20)3-4-14(15)18-5-1-2-11(16-22-6-7-24-16)8-12(18)10-25-17(21)23-18/h3-4,6-7,9,11-12H,1-2,5,8,10H2,(H2,21,23)/t11-,12+,18+/m1/s1
InChIKeyGMDCWFDRMFRPIS-SOZUMNATSA-N
MW471.34 g/mol
LogP4.65
Rot. Bonds2

About (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine

(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (PubChem CID 121381860) has the molecular formula C18H19FIN3OS and a molecular weight of 471.34 g/mol. Its IUPAC name is (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
PubChem CID121381860
Molecular FormulaC18H19FIN3OS
Molecular Weight471.34 g/mol
Exact Mass471.03
IUPAC Name(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(I)cc3F)CCC[C@@H](c3ncco3)C[C@H]2CS1
InChIInChI=1S/C18H19FIN3OS/c19-15-9-13(20)3-4-14(15)18-5-1-2-11(16-22-6-7-24-16)8-12(18)10-25-17(21)23-18/h3-4,6-7,9,11-12H,1-2,5,8,10H2,(H2,21,23)/t11-,12+,18+/m1/s1
InChIKeyGMDCWFDRMFRPIS-SOZUMNATSA-N
XLogP4.65
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (CID 121381860) is (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(I)cc3F)CCC[C@@H](c3ncco3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The InChIKey is GMDCWFDRMFRPIS-SOZUMNATSA-N. The full InChI is InChI=1S/C18H19FIN3OS/c19-15-9-13(20)3-4-14(15)18-5-1-2-11(16-22-6-7-24-16)8-12(18)10-25-17(21)23-18/h3-4,6-7,9,11-12H,1-2,5,8,10H2,(H2,21,23)/t11-,12+,18+/m1/s1.
What are the key properties of (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine has a molecular weight of 471.34 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 121381860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).