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

C19H21FIN3OS — CID 121381868

IUPAC(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESCc1nc([C@@H]2CCC[C@]3(c4ccc(I)cc4F)N=C(N)SC[C@@H]3C2)co1
InChIInChI=1S/C19H21FIN3OS/c1-11-23-17(9-25-11)12-3-2-6-19(13(7-12)10-26-18(22)24-19)15-5-4-14(21)8-16(15)20/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H2,22,24)/t12-,13+,19+/m1/s1
InChIKeyFJQSILLIQZDCBD-NQCMUKECSA-N
MW485.37 g/mol
LogP4.96
Rot. Bonds2

About (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (PubChem CID 121381868) has the molecular formula C19H21FIN3OS and a molecular weight of 485.37 g/mol. Its IUPAC name is (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
PubChem CID121381868
Molecular FormulaC19H21FIN3OS
Molecular Weight485.37 g/mol
Exact Mass485.04
IUPAC Name(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESCc1nc([C@@H]2CCC[C@]3(c4ccc(I)cc4F)N=C(N)SC[C@@H]3C2)co1
InChIInChI=1S/C19H21FIN3OS/c1-11-23-17(9-25-11)12-3-2-6-19(13(7-12)10-26-18(22)24-19)15-5-4-14(21)8-16(15)20/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H2,22,24)/t12-,13+,19+/m1/s1
InChIKeyFJQSILLIQZDCBD-NQCMUKECSA-N
XLogP4.96
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.96
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-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (CID 121381868) is (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is Cc1nc([C@@H]2CCC[C@]3(c4ccc(I)cc4F)N=C(N)SC[C@@H]3C2)co1.
What is the InChIKey of (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The InChIKey is FJQSILLIQZDCBD-NQCMUKECSA-N. The full InChI is InChI=1S/C19H21FIN3OS/c1-11-23-17(9-25-11)12-3-2-6-19(13(7-12)10-26-18(22)24-19)15-5-4-14(21)8-16(15)20/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H2,22,24)/t12-,13+,19+/m1/s1.
What are the key properties of (4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine has a molecular weight of 485.37 g/mol, XLogP of 4.96, 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-(2-methyl-1,3-oxazol-4-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 121381868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).