(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one

C9H12F2N2O6S — CID 175934663

IUPAC(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESCOCC(F)(F)[C@@]12CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O2
InChIInChI=1S/C9H12F2N2O6S/c1-17-5-8(10,11)9-3-2-6-4-12(9)7(14)13(6)19-20(15,16)18-9/h6H,2-5H2,1H3/t6-,9+/m1/s1
InChIKeyDTRILFSIOYVTSG-MUWHJKNJSA-N
MW314.27 g/mol
LogP0.07
Rot. Bonds3

About (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one

(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934663) has the molecular formula C9H12F2N2O6S and a molecular weight of 314.27 g/mol. Its IUPAC name is (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.

Molecular Properties

Compound Name(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934663
Molecular FormulaC9H12F2N2O6S
Molecular Weight314.27 g/mol
Exact Mass314.04
IUPAC Name(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESCOCC(F)(F)[C@@]12CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O2
InChIInChI=1S/C9H12F2N2O6S/c1-17-5-8(10,11)9-3-2-6-4-12(9)7(14)13(6)19-20(15,16)18-9/h6H,2-5H2,1H3/t6-,9+/m1/s1
InChIKeyDTRILFSIOYVTSG-MUWHJKNJSA-N
XLogP0.07
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one 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

[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150761317
sodium;[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157737160
CID 175934656
CID 175934656
CID 175934662
CID 175934662
CID 175934672
CID 175934672
CID 175934677
CID 175934677
CID 175934679
CID 175934679
(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934657
(7S,10R)-5,5-dioxo-7-(trifluoromethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934660
(7S,10R)-7-(difluoromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934671
(7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934673
(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934678

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The IUPAC name of (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934663) is (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.
What is the SMILES notation for (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The canonical SMILES for (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is COCC(F)(F)[C@@]12CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O2.
What is the InChIKey of (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is DTRILFSIOYVTSG-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H12F2N2O6S/c1-17-5-8(10,11)9-3-2-6-4-12(9)7(14)13(6)19-20(15,16)18-9/h6H,2-5H2,1H3/t6-,9+/m1/s1.
What are the key properties of (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 314.27 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).