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

C19H21FIN3OS — CID 121381857

IUPAC(4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESC[C@H]1SC(N)=N[C@@]2(c3ccc(I)cc3F)CCC[C@@H](c3ncco3)C[C@@H]12
InChIInChI=1S/C19H21FIN3OS/c1-11-15-9-12(17-23-7-8-25-17)3-2-6-19(15,24-18(22)26-11)14-5-4-13(21)10-16(14)20/h4-5,7-8,10-12,15H,2-3,6,9H2,1H3,(H2,22,24)/t11-,12-,15+,19-/m1/s1
InChIKeyIPKVDQPJBBWKRC-JFVXACQESA-N
MW485.37 g/mol
LogP5.04
Rot. Bonds2

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

(4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (PubChem CID 121381857) has the molecular formula C19H21FIN3OS and a molecular weight of 485.37 g/mol. Its IUPAC name is (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-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(4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
PubChem CID121381857
Molecular FormulaC19H21FIN3OS
Molecular Weight485.37 g/mol
Exact Mass485.04
IUPAC Name(4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESC[C@H]1SC(N)=N[C@@]2(c3ccc(I)cc3F)CCC[C@@H](c3ncco3)C[C@@H]12
InChIInChI=1S/C19H21FIN3OS/c1-11-15-9-12(17-23-7-8-25-17)3-2-6-19(15,24-18(22)26-11)14-5-4-13(21)10-16(14)20/h4-5,7-8,10-12,15H,2-3,6,9H2,1H3,(H2,22,24)/t11-,12-,15+,19-/m1/s1
InChIKeyIPKVDQPJBBWKRC-JFVXACQESA-N
XLogP5.04
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 72547065
(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 72547068
(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 91819727
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 72547067
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 118062958
8a-(2,4-difluorophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 118062960
(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
(4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-6-(4-methyl-1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 121381861
(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
8a-(2,4-difluorophenyl)-6-(5-methyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 123520836
8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 123988392
(4aR,6R)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 145663626

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-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 (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (CID 121381857) is (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-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 (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-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 (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is C[C@H]1SC(N)=N[C@@]2(c3ccc(I)cc3F)CCC[C@@H](c3ncco3)C[C@@H]12.
What is the InChIKey of (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The InChIKey is IPKVDQPJBBWKRC-JFVXACQESA-N. The full InChI is InChI=1S/C19H21FIN3OS/c1-11-15-9-12(17-23-7-8-25-17)3-2-6-19(15,24-18(22)26-11)14-5-4-13(21)10-16(14)20/h4-5,7-8,10-12,15H,2-3,6,9H2,1H3,(H2,22,24)/t11-,12-,15+,19-/m1/s1.
What are the key properties of (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-6-(1,3-oxazol-2-yl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
(4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-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 485.37 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R,9aS)-9a-(2-fluoro-4-iodophenyl)-4-methyl-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 121381857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).