(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

C16H11FINO4 — CID 91224990

IUPAC(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1[C@H](c1ccc(F)c(I)c1)C1C(=O)COCC1=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/h1-3,13-14H,4-6H2/t13-,14?/m1/s1
InChIKeyVAVXRZXISDFCCB-KWCCSABGSA-N
MW427.17 g/mol
LogP1.99
Rot. Bonds1

About (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (PubChem CID 91224990) has the molecular formula C16H11FINO4 and a molecular weight of 427.17 g/mol. Its IUPAC name is (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
PubChem CID91224990
Molecular FormulaC16H11FINO4
Molecular Weight427.17 g/mol
Exact Mass426.97
IUPAC Name(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1[C@H](c1ccc(F)c(I)c1)C1C(=O)COCC1=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/h1-3,13-14H,4-6H2/t13-,14?/m1/s1
InChIKeyVAVXRZXISDFCCB-KWCCSABGSA-N
XLogP1.99
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.17
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91178962
(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91095271
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
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
(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
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 57137268
methyl 2-methyl-5-oxo-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 54161386
(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57005881

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The IUPAC name of (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) is (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The canonical SMILES for (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is O=C1OCC2=C1[C@H](c1ccc(F)c(I)c1)C1C(=O)COCC1=N2.
What is the InChIKey of (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The InChIKey is VAVXRZXISDFCCB-KWCCSABGSA-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/h1-3,13-14H,4-6H2/t13-,14?/m1/s1.
What are the key properties of (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione has a molecular weight of 427.17 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 91224990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).