(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

C13H15BrFN3O2S — CID 129201667

IUPAC(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCN1C(N)=N[C@@]2(c3cc(Br)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C13H15BrFN3O2S/c1-18-12(16)17-13(6-2-3-11(13)21(18,19)20)9-7-8(14)4-5-10(9)15/h4-5,7,11H,2-3,6H2,1H3,(H2,16,17)/t11-,13-/m1/s1
InChIKeyNXEADWGYONCQHR-DGCLKSJQSA-N
MW376.25 g/mol
LogP1.93
Rot. Bonds1

About (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (PubChem CID 129201667) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
PubChem CID129201667
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCN1C(N)=N[C@@]2(c3cc(Br)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C13H15BrFN3O2S/c1-18-12(16)17-13(6-2-3-11(13)21(18,19)20)9-7-8(14)4-5-10(9)15/h4-5,7,11H,2-3,6H2,1H3,(H2,16,17)/t11-,13-/m1/s1
InChIKeyNXEADWGYONCQHR-DGCLKSJQSA-N
XLogP1.93
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (CID 129201667) is (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is CN1C(N)=N[C@@]2(c3cc(Br)ccc3F)CCC[C@H]2S1(=O)=O.
What is the InChIKey of (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The InChIKey is NXEADWGYONCQHR-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c1-18-12(16)17-13(6-2-3-11(13)21(18,19)20)9-7-8(14)4-5-10(9)15/h4-5,7,11H,2-3,6H2,1H3,(H2,16,17)/t11-,13-/m1/s1.
What are the key properties of (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine has a molecular weight of 376.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 129201667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).