[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone

C19H23FN2O3S — CID 134884046

IUPAC[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1N[C@H]1c1ccccc1F)[C@H]3C2
InChIInChI=1S/C19H23FN2O3S/c1-18(2)11-7-8-19(18)10-26(24,25)22(14(19)9-11)17(23)16-15(21-16)12-5-3-4-6-13(12)20/h3-6,11,14-16,21H,7-10H2,1-2H3/t11-,14-,15-,16-,19-/m0/s1
InChIKeyGJCMCKKRGGFGKR-YIZTYCJRSA-N
MW378.47 g/mol
LogP2.21
Rot. Bonds2

About [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone

[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone (PubChem CID 134884046) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone.

Molecular Properties

Compound Name[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone
PubChem CID134884046
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1N[C@H]1c1ccccc1F)[C@H]3C2
InChIInChI=1S/C19H23FN2O3S/c1-18(2)11-7-8-19(18)10-26(24,25)22(14(19)9-11)17(23)16-15(21-16)12-5-3-4-6-13(12)20/h3-6,11,14-16,21H,7-10H2,1-2H3/t11-,14-,15-,16-,19-/m0/s1
InChIKeyGJCMCKKRGGFGKR-YIZTYCJRSA-N
XLogP2.21
TPSA76.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone?
The IUPAC name of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone (CID 134884046) is [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone.
What is the SMILES notation for [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone?
The canonical SMILES for [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H]1N[C@H]1c1ccccc1F)[C@H]3C2.
What is the InChIKey of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone?
The InChIKey is GJCMCKKRGGFGKR-YIZTYCJRSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-18(2)11-7-8-19(18)10-26(24,25)22(14(19)9-11)17(23)16-15(21-16)12-5-3-4-6-13(12)20/h3-6,11,14-16,21H,7-10H2,1-2H3/t11-,14-,15-,16-,19-/m0/s1.
What are the key properties of [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone?
[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone has a molecular weight of 378.47 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(2S,3S)-3-(2-fluorophenyl)aziridin-2-yl]methanone is sourced from PubChem (CID 134884046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).