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

C19H19FN2O2S — CID 46251260

IUPAC10-(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
SMILESCOc1cccc2c1OC1(C)C(C)C2NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-11-16-14-5-4-6-15(23-3)17(14)24-19(11,2)22(18(25)21-16)13-9-7-12(20)8-10-13/h4-11,16H,1-3H3,(H,21,25)
InChIKeySREWWGKHLTUDGE-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.01
Rot. Bonds2

About 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

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 (PubChem CID 46251260) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID46251260
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name10-(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
SMILESCOc1cccc2c1OC1(C)C(C)C2NC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-11-16-14-5-4-6-15(23-3)17(14)24-19(11,2)22(18(25)21-16)13-9-7-12(20)8-10-13/h4-11,16H,1-3H3,(H,21,25)
InChIKeySREWWGKHLTUDGE-UHFFFAOYSA-N
XLogP4.01
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1OC1(C)C(C)C2NC(=S)N1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is SREWWGKHLTUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-11-16-14-5-4-6-15(23-3)17(14)24-19(11,2)22(18(25)21-16)13-9-7-12(20)8-10-13/h4-11,16H,1-3H3,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 358.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46251260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).