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

C10H12F2N2O6S — CID 175934680

IUPAC(7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-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(C(F)(F)C4COC4)CC[C@@H]2CN13
InChIInChI=1S/C10H12F2N2O6S/c11-10(12,6-4-18-5-6)9-2-1-7-3-13(9)8(15)14(7)20-21(16,17)19-9/h6-7H,1-5H2/t7-,9+/m1/s1
InChIKeyVIPTVDHVZKDEEM-APPZFPTMSA-N
MW326.28 g/mol
LogP0.07
Rot. Bonds2

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

(7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934680) has the molecular formula C10H12F2N2O6S and a molecular weight of 326.28 g/mol. Its IUPAC name is (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-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-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934680
Molecular FormulaC10H12F2N2O6S
Molecular Weight326.28 g/mol
Exact Mass326.04
IUPAC Name(7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-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(C(F)(F)C4COC4)CC[C@@H]2CN13
InChIInChI=1S/C10H12F2N2O6S/c11-10(12,6-4-18-5-6)9-2-1-7-3-13(9)8(15)14(7)20-21(16,17)19-9/h6-7H,1-5H2/t7-,9+/m1/s1
InChIKeyVIPTVDHVZKDEEM-APPZFPTMSA-N
XLogP0.07
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-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

[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151958386
sodium;[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161090628
CID 175934662
CID 175934662
CID 175934679
CID 175934679
(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

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-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-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934680) is (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-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-[difluoro(oxetan-3-yl)methyl]-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-[difluoro(oxetan-3-yl)methyl]-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(C(F)(F)C4COC4)CC[C@@H]2CN13.
What is the InChIKey of (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is VIPTVDHVZKDEEM-APPZFPTMSA-N. The full InChI is InChI=1S/C10H12F2N2O6S/c11-10(12,6-4-18-5-6)9-2-1-7-3-13(9)8(15)14(7)20-21(16,17)19-9/h6-7H,1-5H2/t7-,9+/m1/s1.
What are the key properties of (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 326.28 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).