9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C17H13BrFNO3S — CID 18000955

IUPAC9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2
InChIInChI=1S/C17H13BrFNO3S/c18-9-5-8(1-2-10(9)19)14-15-12(6-24-7-13(15)21)20-11-3-4-23-17(22)16(11)14/h1-2,5,14,20H,3-4,6-7H2
InChIKeyBYJUVOWAFHKTFS-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.05
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 18000955) has the molecular formula C17H13BrFNO3S and a molecular weight of 410.26 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID18000955
Molecular FormulaC17H13BrFNO3S
Molecular Weight410.26 g/mol
Exact Mass408.98
IUPAC Name9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2
InChIInChI=1S/C17H13BrFNO3S/c18-9-5-8(1-2-10(9)19)14-15-12(6-24-7-13(15)21)20-11-3-4-23-17(22)16(11)14/h1-2,5,14,20H,3-4,6-7H2
InChIKeyBYJUVOWAFHKTFS-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 18000955) is 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is BYJUVOWAFHKTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO3S/c18-9-5-8(1-2-10(9)19)14-15-12(6-24-7-13(15)21)20-11-3-4-23-17(22)16(11)14/h1-2,5,14,20H,3-4,6-7H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 410.26 g/mol, XLogP of 3.05, 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)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 18000955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).