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

C17H15BrFNO3S — CID 11223659

IUPAC(8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
SMILESO=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H15BrFNO3S/c18-10-8-9(3-4-11(10)19)15-16-12(5-6-14(16)21)20-13-2-1-7-24(22,23)17(13)15/h3-4,8,15,20H,1-2,5-7H2/t15-/m1/s1
InChIKeyFTYBWYHOOSEZPQ-OAHLLOKOSA-N
MW412.28 g/mol
LogP3.31
Rot. Bonds1

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

(8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one (PubChem CID 11223659) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one.

Molecular Properties

Compound Name(8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
PubChem CID11223659
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name(8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
SMILESO=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2
InChIInChI=1S/C17H15BrFNO3S/c18-10-8-9(3-4-11(10)19)15-16-12(5-6-14(16)21)20-13-2-1-7-24(22,23)17(13)15/h3-4,8,15,20H,1-2,5-7H2/t15-/m1/s1
InChIKeyFTYBWYHOOSEZPQ-OAHLLOKOSA-N
XLogP3.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The IUPAC name of (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one (CID 11223659) is (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one.
What is the SMILES notation for (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The canonical SMILES for (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one is O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2.
What is the InChIKey of (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
The InChIKey is FTYBWYHOOSEZPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c18-10-8-9(3-4-11(10)19)15-16-12(5-6-14(16)21)20-13-2-1-7-24(22,23)17(13)15/h3-4,8,15,20H,1-2,5-7H2/t15-/m1/s1.
What are the key properties of (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one?
(8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one has a molecular weight of 412.28 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3-bromo-4-fluorophenyl)-10,10-dioxo-10λ6-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one is sourced from PubChem (CID 11223659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).