(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine

C13H16FN3OS — CID 70569922

IUPAC(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(N)ccc3F)SC(N)=NC[C@@H]12
InChIInChI=1S/C13H16FN3OS/c1-7-10-5-17-12(16)19-13(10,6-18-7)9-4-8(15)2-3-11(9)14/h2-4,7,10H,5-6,15H2,1H3,(H2,16,17)/t7-,10+,13-/m1/s1
InChIKeyXEYSUCJAIWATDR-LIEFSGRHSA-N
MW281.36 g/mol
LogP1.70
Rot. Bonds1

About (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine (PubChem CID 70569922) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
PubChem CID70569922
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(N)ccc3F)SC(N)=NC[C@@H]12
InChIInChI=1S/C13H16FN3OS/c1-7-10-5-17-12(16)19-13(10,6-18-7)9-4-8(15)2-3-11(9)14/h2-4,7,10H,5-6,15H2,1H3,(H2,16,17)/t7-,10+,13-/m1/s1
InChIKeyXEYSUCJAIWATDR-LIEFSGRHSA-N
XLogP1.70
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.70
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 (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine (CID 70569922) is (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(N)ccc3F)SC(N)=NC[C@@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
The InChIKey is XEYSUCJAIWATDR-LIEFSGRHSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-7-10-5-17-12(16)19-13(10,6-18-7)9-4-8(15)2-3-11(9)14/h2-4,7,10H,5-6,15H2,1H3,(H2,16,17)/t7-,10+,13-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine has a molecular weight of 281.36 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine is sourced from PubChem (CID 70569922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).