8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one

C16H14BrFN2O3S — CID 10223448

IUPAC8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one
SMILESCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C16H14BrFN2O3S/c1-20-7-12-14(16(20)21)13(8-2-3-10(18)9(17)6-8)15-11(19-12)4-5-24(15,22)23/h2-3,6,13,19H,4-5,7H2,1H3
InChIKeyKSWWRORFBAVSIV-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.03
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one

8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one (PubChem CID 10223448) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one
PubChem CID10223448
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC Name8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one
SMILESCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C16H14BrFN2O3S/c1-20-7-12-14(16(20)21)13(8-2-3-10(18)9(17)6-8)15-11(19-12)4-5-24(15,22)23/h2-3,6,13,19H,4-5,7H2,1H3
InChIKeyKSWWRORFBAVSIV-UHFFFAOYSA-N
XLogP2.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one (CID 10223448) is 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-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[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one is CN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one?
The InChIKey is KSWWRORFBAVSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c1-20-7-12-14(16(20)21)13(8-2-3-10(18)9(17)6-8)15-11(19-12)4-5-24(15,22)23/h2-3,6,13,19H,4-5,7H2,1H3.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one?
8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one has a molecular weight of 413.27 g/mol, XLogP of 2.03, 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[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one is sourced from PubChem (CID 10223448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).