8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide

C19H17FN2O5S — CID 142681055

IUPAC8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide
SMILESC=CCn1c(C)c(C)c2c3c(nc(OCc4ccc(F)cc4)c21)OS(=O)(=O)O3
InChIInChI=1S/C19H17FN2O5S/c1-4-9-22-12(3)11(2)15-16(22)18(21-19-17(15)26-28(23,24)27-19)25-10-13-5-7-14(20)8-6-13/h4-8H,1,9-10H2,2-3H3
InChIKeyPANLOXZLZLKZNX-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.57
Rot. Bonds5

About 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide

8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide (PubChem CID 142681055) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide
PubChem CID142681055
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide
SMILESC=CCn1c(C)c(C)c2c3c(nc(OCc4ccc(F)cc4)c21)OS(=O)(=O)O3
InChIInChI=1S/C19H17FN2O5S/c1-4-9-22-12(3)11(2)15-16(22)18(21-19-17(15)26-28(23,24)27-19)25-10-13-5-7-14(20)8-6-13/h4-8H,1,9-10H2,2-3H3
InChIKeyPANLOXZLZLKZNX-UHFFFAOYSA-N
XLogP3.57
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide?
The IUPAC name of 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide (CID 142681055) is 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide.
What is the SMILES notation for 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide?
The canonical SMILES for 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide is C=CCn1c(C)c(C)c2c3c(nc(OCc4ccc(F)cc4)c21)OS(=O)(=O)O3.
What is the InChIKey of 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide?
The InChIKey is PANLOXZLZLKZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-4-9-22-12(3)11(2)15-16(22)18(21-19-17(15)26-28(23,24)27-19)25-10-13-5-7-14(20)8-6-13/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide?
8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide has a molecular weight of 404.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methoxy]-11,12-dimethyl-10-prop-2-enyl-3,5-dioxa-4λ6-thia-7,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,11-tetraene 4,4-dioxide is sourced from PubChem (CID 142681055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).