4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

C16H13F3N2O3S — CID 70838116

IUPAC4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C=C[C@H](O1)[C@@H]1[C@H]2CN(c2ccc(C#N)c(C(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C16H13F3N2O3S/c1-15-5-4-13(24-15)14-12(15)8-21(25(14,22)23)10-3-2-9(7-20)11(6-10)16(17,18)19/h2-6,12-14H,8H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyCUSFCAWMGHZYAB-CBBWQLFWSA-N
MW370.35 g/mol
LogP2.44
Rot. Bonds1

About 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70838116) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID70838116
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C=C[C@H](O1)[C@@H]1[C@H]2CN(c2ccc(C#N)c(C(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C16H13F3N2O3S/c1-15-5-4-13(24-15)14-12(15)8-21(25(14,22)23)10-3-2-9(7-20)11(6-10)16(17,18)19/h2-6,12-14H,8H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyCUSFCAWMGHZYAB-CBBWQLFWSA-N
XLogP2.44
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1R,2R,6R,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529725
4-[(1S,2R,6R,7R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511090
4-[(1S,2S,6S,7R)-3,3-dihydroxy-2-methyl-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68508178
4-[(1R,2S,6R,7S,8S,9R)-8,9-dihydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 24851950
4-[(3aS,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58746084
4-[(1S,2R,6R,7S,8R)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268057
4-[(1R,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264
4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268954
4-[(1R,2S,6S,7R,8R)-8-hydroxy-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511319
4-[(1S,2R,6R,7S,8S)-8-fluoro-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68514442
4-[(1R,2S,6S,7S,8R)-8-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529724
4-[(1R,2R,6R,7S,9R)-9-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68506593

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 70838116) is 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12C=C[C@H](O1)[C@@H]1[C@H]2CN(c2ccc(C#N)c(C(F)(F)F)c2)S1(=O)=O.
What is the InChIKey of 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CUSFCAWMGHZYAB-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-15-5-4-13(24-15)14-12(15)8-21(25(14,22)23)10-3-2-9(7-20)11(6-10)16(17,18)19/h2-6,12-14H,8H2,1H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 370.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70838116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).