(6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol

C13H16FN3OS — CID 89029160

IUPAC(6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol
SMILESNC1=N[C@]2(c3cc(N)ccc3F)C[C@H](O)CC2CS1
InChIInChI=1S/C13H16FN3OS/c14-11-2-1-8(15)4-10(11)13-5-9(18)3-7(13)6-19-12(16)17-13/h1-2,4,7,9,18H,3,5-6,15H2,(H2,16,17)/t7?,9-,13-/m1/s1
InChIKeyWMCYCRBQTKKXHD-VNHDBSRVSA-N
MW281.36 g/mol
LogP1.44
Rot. Bonds1

About (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol

(6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol (PubChem CID 89029160) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol.

Molecular Properties

Compound Name(6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol
PubChem CID89029160
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol
SMILESNC1=N[C@]2(c3cc(N)ccc3F)C[C@H](O)CC2CS1
InChIInChI=1S/C13H16FN3OS/c14-11-2-1-8(15)4-10(11)13-5-9(18)3-7(13)6-19-12(16)17-13/h1-2,4,7,9,18H,3,5-6,15H2,(H2,16,17)/t7?,9-,13-/m1/s1
InChIKeyWMCYCRBQTKKXHD-VNHDBSRVSA-N
XLogP1.44
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
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 (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol?
The IUPAC name of (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol (CID 89029160) is (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol.
What is the SMILES notation for (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol?
The canonical SMILES for (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol is NC1=N[C@]2(c3cc(N)ccc3F)C[C@H](O)CC2CS1.
What is the InChIKey of (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol?
The InChIKey is WMCYCRBQTKKXHD-VNHDBSRVSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-11-2-1-8(15)4-10(11)13-5-9(18)3-7(13)6-19-12(16)17-13/h1-2,4,7,9,18H,3,5-6,15H2,(H2,16,17)/t7?,9-,13-/m1/s1.
What are the key properties of (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol?
(6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol has a molecular weight of 281.36 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aR)-2-amino-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-6-ol is sourced from PubChem (CID 89029160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).