[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

C18H19FN2O6S — CID 67970095

IUPAC[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3cc(F)c(C4C5CS(=O)(=O)CC54)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C18H19FN2O6S/c1-20(17(22)23)5-15-14-3-8-2-9(16-10-6-28(25,26)7-11(10)16)12(19)4-13(8)21(14)18(24)27-15/h2,4,10-11,14-16H,3,5-7H2,1H3,(H,22,23)/t10?,11?,14-,15-,16?/m0/s1
InChIKeyCOZZGJVWWVUPQR-QMOCKOJOSA-N
MW410.42 g/mol
LogP1.44
Rot. Bonds3

About [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid

[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (PubChem CID 67970095) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
PubChem CID67970095
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid
SMILESCN(C[C@@H]1OC(=O)N2c3cc(F)c(C4C5CS(=O)(=O)CC54)cc3C[C@@H]12)C(=O)O
InChIInChI=1S/C18H19FN2O6S/c1-20(17(22)23)5-15-14-3-8-2-9(16-10-6-28(25,26)7-11(10)16)12(19)4-13(8)21(14)18(24)27-15/h2,4,10-11,14-16H,3,5-7H2,1H3,(H,22,23)/t10?,11?,14-,15-,16?/m0/s1
InChIKeyCOZZGJVWWVUPQR-QMOCKOJOSA-N
XLogP1.44
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid (CID 67970095) is [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is CN(C[C@@H]1OC(=O)N2c3cc(F)c(C4C5CS(=O)(=O)CC54)cc3C[C@@H]12)C(=O)O.
What is the InChIKey of [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
The InChIKey is COZZGJVWWVUPQR-QMOCKOJOSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-20(17(22)23)5-15-14-3-8-2-9(16-10-6-28(25,26)7-11(10)16)12(19)4-13(8)21(14)18(24)27-15/h2,4,10-11,14-16H,3,5-7H2,1H3,(H,22,23)/t10?,11?,14-,15-,16?/m0/s1.
What are the key properties of [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid?
[(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid has a molecular weight of 410.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-6-(3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl)-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67970095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).