(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

C16H11FINO4 — CID 10296094

IUPAC(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
SMILESO=C1COCC2=C1[C@@H](c1ccc(F)c(I)c1)C1=C(COC1=O)N2
InChIInChI=1S/C16H11FINO4/c17-8-2-1-7(3-9(8)18)13-14-10(4-22-6-12(14)20)19-11-5-23-16(21)15(11)13/h1-3,13,19H,4-6H2/t13-/m1/s1
InChIKeyJBLDSMNSDARTRP-CYBMUJFWSA-N
MW427.17 g/mol
LogP1.78
Rot. Bonds1

About (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

(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 (PubChem CID 10296094) has the molecular formula C16H11FINO4 and a molecular weight of 427.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10296094
Molecular FormulaC16H11FINO4
Molecular Weight427.17 g/mol
Exact Mass426.97
IUPAC Name(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
SMILESO=C1COCC2=C1[C@@H](c1ccc(F)c(I)c1)C1=C(COC1=O)N2
InChIInChI=1S/C16H11FINO4/c17-8-2-1-7(3-9(8)18)13-14-10(4-22-6-12(14)20)19-11-5-23-16(21)15(11)13/h1-3,13,19H,4-6H2/t13-/m1/s1
InChIKeyJBLDSMNSDARTRP-CYBMUJFWSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1COCC2=C1[C@@H](c1ccc(F)c(I)c1)C1=C(COC1=O)N2.
What is the InChIKey of (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?
The InChIKey is JBLDSMNSDARTRP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H11FINO4/c17-8-2-1-7(3-9(8)18)13-14-10(4-22-6-12(14)20)19-11-5-23-16(21)15(11)13/h1-3,13,19H,4-6H2/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.17 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10296094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).