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

C6H7ClN2O5S — CID 175934665

IUPAC(7R,10R)-7-chloro-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(Cl)CC[C@@H]2CN13
InChIInChI=1S/C6H7ClN2O5S/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
InChIKeyNDFLSIITEBROAO-INEUFUBQSA-N
MW254.65 g/mol
LogP-0.01
Rot. Bonds

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

(7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934665) has the molecular formula C6H7ClN2O5S and a molecular weight of 254.65 g/mol. Its IUPAC name is (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.

Molecular Properties

Compound Name(7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934665
Molecular FormulaC6H7ClN2O5S
Molecular Weight254.65 g/mol
Exact Mass253.98
IUPAC Name(7R,10R)-7-chloro-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(Cl)CC[C@@H]2CN13
InChIInChI=1S/C6H7ClN2O5S/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
InChIKeyNDFLSIITEBROAO-INEUFUBQSA-N
XLogP-0.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-fluoro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934683
CID 175934654
CID 175934654
CID 175934664
CID 175934664
CID 175934666
CID 175934666
CID 175934682
CID 175934682
CID 175934684
CID 175934684
CID 175934686
CID 175934686
(7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934655
(7S,10R)-5,5-dioxo-7-(trichloromethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934685
(7S,10R)-7-(chloromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934687

Frequently Asked Questions

What is the IUPAC name of (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The IUPAC name of (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934665) is (7R,10R)-7-chloro-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 (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The canonical SMILES for (7R,10R)-7-chloro-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(Cl)CC[C@@H]2CN13.
What is the InChIKey of (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is NDFLSIITEBROAO-INEUFUBQSA-N. The full InChI is InChI=1S/C6H7ClN2O5S/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 (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 254.65 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).