8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one

C17H16BrFN2O3S — CID 10202753

IUPAC8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
SMILESCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H16BrFN2O3S/c1-21-8-13-15(17(21)22)14(9-4-5-11(19)10(18)7-9)16-12(20-13)3-2-6-25(16,23)24/h4-5,7,14,20H,2-3,6,8H2,1H3
InChIKeyWYSWJXLZAYOLSM-UHFFFAOYSA-N
MW427.30 g/mol
LogP2.42
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one

8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one (PubChem CID 10202753) has the molecular formula C17H16BrFN2O3S and a molecular weight of 427.30 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
PubChem CID10202753
Molecular FormulaC17H16BrFN2O3S
Molecular Weight427.30 g/mol
Exact Mass426.00
IUPAC Name8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
SMILESCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H16BrFN2O3S/c1-21-8-13-15(17(21)22)14(9-4-5-11(19)10(18)7-9)16-12(20-13)3-2-6-25(16,23)24/h4-5,7,14,20H,2-3,6,8H2,1H3
InChIKeyWYSWJXLZAYOLSM-UHFFFAOYSA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one (CID 10202753) is 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one is CN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The InChIKey is WYSWJXLZAYOLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3S/c1-21-8-13-15(17(21)22)14(9-4-5-11(19)10(18)7-9)16-12(20-13)3-2-6-25(16,23)24/h4-5,7,14,20H,2-3,6,8H2,1H3.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one has a molecular weight of 427.30 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one is sourced from PubChem (CID 10202753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).