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

C8H10F2N2O5S — CID 175934673

IUPAC(7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESCC(F)(F)[C@@]12CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O2
InChIInChI=1S/C8H10F2N2O5S/c1-7(9,10)8-3-2-5-4-11(8)6(13)12(5)17-18(14,15)16-8/h5H,2-4H2,1H3/t5-,8+/m1/s1
InChIKeyLPPGBZBZSBENET-XRGYYRRGSA-N
MW284.24 g/mol
LogP0.44
Rot. Bonds1

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

(7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934673) has the molecular formula C8H10F2N2O5S and a molecular weight of 284.24 g/mol. Its IUPAC name is (7S,10R)-7-(1,1-difluoroethyl)-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-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934673
Molecular FormulaC8H10F2N2O5S
Molecular Weight284.24 g/mol
Exact Mass284.03
IUPAC Name(7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESCC(F)(F)[C@@]12CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O2
InChIInChI=1S/C8H10F2N2O5S/c1-7(9,10)8-3-2-5-4-11(8)6(13)12(5)17-18(14,15)16-8/h5H,2-4H2,1H3/t5-,8+/m1/s1
InChIKeyLPPGBZBZSBENET-XRGYYRRGSA-N
XLogP0.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 175934659
CID 175934659
CID 175934662
CID 175934662
CID 175934672
CID 175934672
CID 175934677
CID 175934677
(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-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934663
(7R,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934667
(7S,10R)-7-(fluoromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934669
(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-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934678
(7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934683

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-7-(1,1-difluoroethyl)-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-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934673) is (7S,10R)-7-(1,1-difluoroethyl)-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-difluoroethyl)-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-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is CC(F)(F)[C@@]12CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O2.
What is the InChIKey of (7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is LPPGBZBZSBENET-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H10F2N2O5S/c1-7(9,10)8-3-2-5-4-11(8)6(13)12(5)17-18(14,15)16-8/h5H,2-4H2,1H3/t5-,8+/m1/s1.
What are the key properties of (7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 284.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).