(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C14H11FN2O4 — CID 118712869

IUPAC(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4cc(F)ccc4N2O3)o1
InChIInChI=1S/C14H11FN2O4/c15-9-1-2-11-8(5-9)6-10-7-12(16(11)21-10)13-3-4-14(20-13)17(18)19/h1-5,10,12H,6-7H2/t10-,12+/m1/s1
InChIKeyZFXTWISUPCZBBU-PWSUYJOCSA-N
MW290.25 g/mol
LogP3.13
Rot. Bonds2

About (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 118712869) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID118712869
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESO=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4cc(F)ccc4N2O3)o1
InChIInChI=1S/C14H11FN2O4/c15-9-1-2-11-8(5-9)6-10-7-12(16(11)21-10)13-3-4-14(20-13)17(18)19/h1-5,10,12H,6-7H2/t10-,12+/m1/s1
InChIKeyZFXTWISUPCZBBU-PWSUYJOCSA-N
XLogP3.13
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 118712869) is (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is O=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4cc(F)ccc4N2O3)o1.
What is the InChIKey of (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is ZFXTWISUPCZBBU-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-9-1-2-11-8(5-9)6-10-7-12(16(11)21-10)13-3-4-14(20-13)17(18)19/h1-5,10,12H,6-7H2/t10-,12+/m1/s1.
What are the key properties of (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 290.25 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118712869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).