9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one

C17H15BrFNO4S — CID 10113368

IUPAC9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
SMILESO=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H15BrFNO4S/c18-10-6-9(3-4-11(10)19)15-16-13(7-24-8-14(16)21)20-12-2-1-5-25(22,23)17(12)15/h3-4,6,15,20H,1-2,5,7-8H2
InChIKeyZGLWJIUBWJNBLH-UHFFFAOYSA-N
MW428.28 g/mol
LogP2.55
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one

9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one (PubChem CID 10113368) has the molecular formula C17H15BrFNO4S and a molecular weight of 428.28 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
PubChem CID10113368
Molecular FormulaC17H15BrFNO4S
Molecular Weight428.28 g/mol
Exact Mass426.99
IUPAC Name9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one
SMILESO=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H15BrFNO4S/c18-10-6-9(3-4-11(10)19)15-16-13(7-24-8-14(16)21)20-12-2-1-5-25(22,23)17(12)15/h3-4,6,15,20H,1-2,5,7-8H2
InChIKeyZGLWJIUBWJNBLH-UHFFFAOYSA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one (CID 10113368) is 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one is O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
The InChIKey is ZGLWJIUBWJNBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4S/c18-10-6-9(3-4-11(10)19)15-16-13(7-24-8-14(16)21)20-12-2-1-5-25(22,23)17(12)15/h3-4,6,15,20H,1-2,5,7-8H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one?
9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one has a molecular weight of 428.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-11,11-dioxo-5-oxa-11lambda6-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-dien-7-one is sourced from PubChem (CID 10113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).