9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C17H13BrFNO4 — CID 10294012

IUPAC9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2
InChIInChI=1S/C17H13BrFNO4/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
InChIKeyAHMJWGIZTIFBBG-UHFFFAOYSA-N
MW394.20 g/mol
LogP1.98
Rot. Bonds1

About 9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 10294012) has the molecular formula C17H13BrFNO4 and a molecular weight of 394.20 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID10294012
Molecular FormulaC17H13BrFNO4
Molecular Weight394.20 g/mol
Exact Mass393.00
IUPAC Name9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2
InChIInChI=1S/C17H13BrFNO4/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
InChIKeyAHMJWGIZTIFBBG-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-bromo-4-fluorophenyl)-5,13-dioxa-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)-5,13-dioxa-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)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 10294012) is 9-(3-bromo-4-fluorophenyl)-5,13-dioxa-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)-5,13-dioxa-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)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is AHMJWGIZTIFBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO4/c18-9-3-8(1-2-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(3-bromo-4-fluorophenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 394.20 g/mol, XLogP of 1.98, 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)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 10294012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).