8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

C15H9FINO4 — CID 10223444

IUPAC8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1C(c1ccc(F)c(I)c1)C1=C(COC1=O)N2
InChIInChI=1S/C15H9FINO4/c16-7-2-1-6(3-8(7)17)11-12-9(4-21-14(12)19)18-10-5-22-15(20)13(10)11/h1-3,11,18H,4-5H2
InChIKeyMISYLPVWEHTRCR-UHFFFAOYSA-N
MW413.14 g/mol
LogP1.74
Rot. Bonds1

About 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (PubChem CID 10223444) has the molecular formula C15H9FINO4 and a molecular weight of 413.14 g/mol. Its IUPAC name is 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
PubChem CID10223444
Molecular FormulaC15H9FINO4
Molecular Weight413.14 g/mol
Exact Mass412.96
IUPAC Name8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1C(c1ccc(F)c(I)c1)C1=C(COC1=O)N2
InChIInChI=1S/C15H9FINO4/c16-7-2-1-6(3-8(7)17)11-12-9(4-21-14(12)19)18-10-5-22-15(20)13(10)11/h1-3,11,18H,4-5H2
InChIKeyMISYLPVWEHTRCR-UHFFFAOYSA-N
XLogP1.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(8R)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10296094
(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 70017366
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10269988
8-(3-bromo-4-chlorophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10271270
9-(4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 4859766
8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane
CID 143279206
8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 70204957
(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10109924
(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91224990
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 92846250
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (CID 10223444) is 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is O=C1OCC2=C1C(c1ccc(F)c(I)c1)C1=C(COC1=O)N2.
What is the InChIKey of 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The InChIKey is MISYLPVWEHTRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FINO4/c16-7-2-1-6(3-8(7)17)11-12-9(4-21-14(12)19)18-10-5-22-15(20)13(10)11/h1-3,11,18H,4-5H2.
What are the key properties of 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione has a molecular weight of 413.14 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10223444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).