8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one

C16H13BrFNO3S2 — CID 18000986

IUPAC8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
SMILESO=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C16H13BrFNO3S2/c17-9-5-8(1-2-10(9)18)14-15-12(6-23-7-13(15)20)19-11-3-4-24(21,22)16(11)14/h1-2,5,14,19H,3-4,6-7H2
InChIKeyVDEVRRMMSGYQLW-UHFFFAOYSA-N
MW430.32 g/mol
LogP2.88
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one

8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one (PubChem CID 18000986) has the molecular formula C16H13BrFNO3S2 and a molecular weight of 430.32 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
PubChem CID18000986
Molecular FormulaC16H13BrFNO3S2
Molecular Weight430.32 g/mol
Exact Mass428.95
IUPAC Name8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
SMILESO=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C16H13BrFNO3S2/c17-9-5-8(1-2-10(9)18)14-15-12(6-23-7-13(15)20)19-11-3-4-24(21,22)16(11)14/h1-2,5,14,19H,3-4,6-7H2
InChIKeyVDEVRRMMSGYQLW-UHFFFAOYSA-N
XLogP2.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one (CID 18000986) is 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one is O=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one?
The InChIKey is VDEVRRMMSGYQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3S2/c17-9-5-8(1-2-10(9)18)14-15-12(6-23-7-13(15)20)19-11-3-4-24(21,22)16(11)14/h1-2,5,14,19H,3-4,6-7H2.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one?
8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one has a molecular weight of 430.32 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one is sourced from PubChem (CID 18000986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).