3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol

C14H18FN3O3S — CID 138722674

IUPAC3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol
SMILESCN1C(N)=N[C@@]2(c3cc(O)ccc3F)CCC[C@@]2(C)S1(=O)=O
InChIInChI=1S/C14H18FN3O3S/c1-13-6-3-7-14(13,10-8-9(19)4-5-11(10)15)17-12(16)18(2)22(13,20)21/h4-5,8,19H,3,6-7H2,1-2H3,(H2,16,17)/t13-,14-/m1/s1
InChIKeyWIILKULELHRBBE-ZIAGYGMSSA-N
MW327.38 g/mol
LogP1.26
Rot. Bonds1

About 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol

3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol (PubChem CID 138722674) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol.

Molecular Properties

Compound Name3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol
PubChem CID138722674
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol
SMILESCN1C(N)=N[C@@]2(c3cc(O)ccc3F)CCC[C@@]2(C)S1(=O)=O
InChIInChI=1S/C14H18FN3O3S/c1-13-6-3-7-14(13,10-8-9(19)4-5-11(10)15)17-12(16)18(2)22(13,20)21/h4-5,8,19H,3,6-7H2,1-2H3,(H2,16,17)/t13-,14-/m1/s1
InChIKeyWIILKULELHRBBE-ZIAGYGMSSA-N
XLogP1.26
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol?
The IUPAC name of 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol (CID 138722674) is 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol.
What is the SMILES notation for 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol?
The canonical SMILES for 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol is CN1C(N)=N[C@@]2(c3cc(O)ccc3F)CCC[C@@]2(C)S1(=O)=O.
What is the InChIKey of 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol?
The InChIKey is WIILKULELHRBBE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-13-6-3-7-14(13,10-8-9(19)4-5-11(10)15)17-12(16)18(2)22(13,20)21/h4-5,8,19H,3,6-7H2,1-2H3,(H2,16,17)/t13-,14-/m1/s1.
What are the key properties of 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol?
3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol has a molecular weight of 327.38 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aR)-3-amino-2,7a-dimethyl-1,1-dioxo-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenol is sourced from PubChem (CID 138722674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).