6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C15H19FN2O2S — CID 106460900

IUPAC6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOCCN1C(=S)NC2c3cccc(F)c3OC1(C)C2C
InChIInChI=1S/C15H19FN2O2S/c1-9-12-10-5-4-6-11(16)13(10)20-15(9,2)18(7-8-19-3)14(21)17-12/h4-6,9,12H,7-8H2,1-3H3,(H,17,21)
InChIKeyXXRPLVSOZNWPOG-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.45
Rot. Bonds3

About 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460900) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460900
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCOCCN1C(=S)NC2c3cccc(F)c3OC1(C)C2C
InChIInChI=1S/C15H19FN2O2S/c1-9-12-10-5-4-6-11(16)13(10)20-15(9,2)18(7-8-19-3)14(21)17-12/h4-6,9,12H,7-8H2,1-3H3,(H,17,21)
InChIKeyXXRPLVSOZNWPOG-UHFFFAOYSA-N
XLogP2.45
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

6-fluoro-9,13-dimethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460904
10-ethyl-6-methoxy-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460852
ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98383938
ethyl (1S,9R,13R)-6-ethoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045304
10-(4-fluorophenyl)-6-methoxy-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46251260
6-methoxy-9,13-dimethyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 3669289
9,13-dimethyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 106460822
5-ethoxy-10-ethyl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460845
(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124744797
(1R,9S,13R)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735740
(1R,9S,13S)-6-methoxy-9,13-dimethyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98204178
methyl 10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3624909

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460900) is 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COCCN1C(=S)NC2c3cccc(F)c3OC1(C)C2C.
What is the InChIKey of 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is XXRPLVSOZNWPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-9-12-10-5-4-6-11(16)13(10)20-15(9,2)18(7-8-19-3)14(21)17-12/h4-6,9,12H,7-8H2,1-3H3,(H,17,21).
What are the key properties of 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 310.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10-(2-methoxyethyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).