ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate

C18H19FN2O3S — CID 166936586

IUPACethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(SC)cc2F)nn2c1OC1CCC2C1
InChIInChI=1S/C18H19FN2O3S/c1-3-23-18(22)15-16(13-7-6-12(25-2)9-14(13)19)20-21-10-4-5-11(8-10)24-17(15)21/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyZCRUJIOKBXSREE-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.07
Rot. Bonds4

About ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate

ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate (PubChem CID 166936586) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate
PubChem CID166936586
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Nameethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(SC)cc2F)nn2c1OC1CCC2C1
InChIInChI=1S/C18H19FN2O3S/c1-3-23-18(22)15-16(13-7-6-12(25-2)9-14(13)19)20-21-10-4-5-11(8-10)24-17(15)21/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyZCRUJIOKBXSREE-UHFFFAOYSA-N
XLogP4.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-fluoro-4-methylsulfonylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034261
ethyl 2-(2-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939061
ethyl 2-(4-ethylsulfonyl-2-fluorophenyl)-6-(hydroxymethyl)-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 176831869
ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate
CID 166937059
ethyl (5R)-2-(1,3-dimethylpyrazol-4-yl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034100
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
ethyl 2-[4-(dimethylsulfamoyl)-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 174236384
ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939978
ethyl 3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 67454300
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 143886164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate (CID 166936586) is ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate is CCOC(=O)c1c(-c2ccc(SC)cc2F)nn2c1OC1CCC2C1.
What is the InChIKey of ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate?
The InChIKey is ZCRUJIOKBXSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-3-23-18(22)15-16(13-7-6-12(25-2)9-14(13)19)20-21-10-4-5-11(8-10)24-17(15)21/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate?
ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-methylsulfanylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.02,6]undeca-3,5-diene-5-carboxylate is sourced from PubChem (CID 166936586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).