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

C6H7FN2O5S — CID 175934683

IUPAC(7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESO=C1N2OS(=O)(=O)O[C@]3(F)CC[C@@H]2CN13
InChIInChI=1S/C6H7FN2O5S/c7-6-2-1-4-3-8(6)5(10)9(4)14-15(11,12)13-6/h4H,1-3H2/t4-,6+/m1/s1
InChIKeyAVHHTAALESVCPP-XINAWCOVSA-N
MW238.20 g/mol
LogP-0.28
Rot. Bonds

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

(7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934683) has the molecular formula C6H7FN2O5S and a molecular weight of 238.20 g/mol. Its IUPAC name is (7S,10R)-7-fluoro-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-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934683
Molecular FormulaC6H7FN2O5S
Molecular Weight238.20 g/mol
Exact Mass238.01
IUPAC Name(7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESO=C1N2OS(=O)(=O)O[C@]3(F)CC[C@@H]2CN13
InChIInChI=1S/C6H7FN2O5S/c7-6-2-1-4-3-8(6)5(10)9(4)14-15(11,12)13-6/h4H,1-3H2/t4-,6+/m1/s1
InChIKeyAVHHTAALESVCPP-XINAWCOVSA-N
XLogP-0.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (7S,10R)-7-fluoro-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 175934672
CID 175934672
(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
(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-difluoroethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934673
CID 175934601
CID 175934601
4,6-Dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecane 5,5-dioxide
CID 175934602
CID 175934664
CID 175934664
CID 175934666
CID 175934666
CID 175934668
CID 175934668

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-7-fluoro-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-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934683) is (7S,10R)-7-fluoro-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-fluoro-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-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is O=C1N2OS(=O)(=O)O[C@]3(F)CC[C@@H]2CN13.
What is the InChIKey of (7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is AVHHTAALESVCPP-XINAWCOVSA-N. The full InChI is InChI=1S/C6H7FN2O5S/c7-6-2-1-4-3-8(6)5(10)9(4)14-15(11,12)13-6/h4H,1-3H2/t4-,6+/m1/s1.
What are the key properties of (7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 238.20 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).